diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 599ba7dafa..2ffdf1867c 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -2,8 +2,8 @@ name: Bug report about: Create a report to help us improve title: '' -labels: bug -assignees: Alena-Guznischeva +labels: bug, feature request +assignees: Nitvex --- @@ -12,13 +12,12 @@ assignees: Alena-Guznischeva 2. Click on '....' 3. Scroll down to '....' +**Actual behavior** +A clear and concise description of what the bug is. **Expected behavior** A clear and concise description of what you expected to happen. -**Actual behavior** -A clear and concise description of what the bug is. - **Screenshots** If applicable, add screenshots to help explain your problem. @@ -33,7 +32,7 @@ If applicable, add screenshots to help explain your problem. - Browser [e.g. stock browser, safari] - Version [e.g. 22] -**Ketcher version** [e.g. v2.4.2-115-gcf0c1394]. +**Ketcher version** [e.g. v2.4.2]. To determine it, hover over the header of the Ketcher tab in a browser. **Additional context** diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index 5203b1b01e..8a11624a62 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -3,7 +3,7 @@ name: Feature request about: Suggest an idea for this project title: '' labels: feature request -assignees: AndreiMazol +assignees: Nitvex --- diff --git a/.husky/pre-commit b/.husky/pre-commit old mode 100644 new mode 100755 index 0982f91a45..303dd1fce8 --- a/.husky/pre-commit +++ b/.husky/pre-commit @@ -1,4 +1,4 @@ -#!/bin/sh -. "$(dirname "$0")/_/husky.sh" +#!/usr/bin/env sh +. "$(dirname -- "$0")/_/husky.sh" -yarn precommit +yarn run precommit diff --git a/.husky/pre-push b/.husky/pre-push old mode 100644 new mode 100755 index 84489edd6a..57db2274ed --- a/.husky/pre-push +++ b/.husky/pre-push @@ -1,4 +1,4 @@ -#!/bin/sh -. "$(dirname "$0")/_/husky.sh" +#!/usr/bin/env sh +. "$(dirname -- "$0")/_/husky.sh" -yarn prepush +yarn run prepush diff --git a/.stylelintignore b/.stylelintignore index ff057cc69d..69dbf48937 100644 --- a/.stylelintignore +++ b/.stylelintignore @@ -1,3 +1,4 @@ build dist +docs style diff --git a/DEVNOTES.md b/DEVNOTES.md index f2285fed21..41c32862b7 100644 --- a/DEVNOTES.md +++ b/DEVNOTES.md @@ -49,26 +49,29 @@ The latest version of Ketcher is based on yarn workspaces. So before starting de yarn install ``` -After that component library and application should be started separately. +After that component library and application should be started separately. First should be started ketcher-core package. -#### Build kecther-react package +#### Build ketcher-core package ```sh -cd packages/ketcher-react +cd packages/ketcher-core +yarn install yarn start ``` -#### Build ketcher-standalone package +#### Build ketcher-react package ```sh -cd packages/ketcher-standalone +cd packages/ketcher-react +yarn install yarn start ``` -#### Build ketcher-core package +#### Build ketcher-standalone package ```sh -cd packages/ketcher-core +cd packages/ketcher-standalone +yarn install yarn start ``` diff --git a/documentation/wiki/line form.png b/documentation/wiki/line form.png new file mode 100644 index 0000000000..1fc37b1d26 Binary files /dev/null and b/documentation/wiki/line form.png differ diff --git a/documentation/wiki/miltibar snake.png b/documentation/wiki/miltibar snake.png new file mode 100644 index 0000000000..ca312f49f4 Binary files /dev/null and b/documentation/wiki/miltibar snake.png differ diff --git a/documentation/wiki/pages/long polymer chains.md b/documentation/wiki/pages/long polymer chains.md new file mode 100644 index 0000000000..97d22b995c --- /dev/null +++ b/documentation/wiki/pages/long polymer chains.md @@ -0,0 +1,63 @@ +# [Display long chain polymers] As Ketcher User I want to see the long polymer chains on the canvas + +| As | I want | so that | +| :-------------------------- | :----------------------------- | :----------------------------------------------------------- | +| Ketcher peptide editor user | to see the long polymer chains | I can see as much individual monomers with letter level detailisation as possible in readable format | + +#### 1. Context + +Glossary: [Peptide Glossary](https://github.com/epam/ketcher/wiki/Polymer-Glossary) + +Users might want to work with relatively large >1k sequences on the canvas. This an be RNA, Peptide type polymers or combination of both. The polymers can have complex structures. Cycles Loops, Branches are suitable. We are discussing here only linear cases. + +​ This might be needed due to: + +- Formal requirement to present a detailed polymer structure by a regulatory authorities, scientific journals +- Need to mark and display differences between similar sequences +- Using in educational purposes + +In order to do so our approach is to: + +- fit a rectangle each individual polymer +- Present individual monomers in 'snake' form +- Aspect ratio of individual rectangles should be adjustable by the user +- individual monomers in snake from will be depicted in group of 10 monomers in a row +- Individual monomers would be numbered at the beginning of each ten and row + +**If user is drawing on canvas we do not apply a snake fit, so that a rectangle** + +#### 3. Assumptions + +| **ID** | **Assumption** | +| ------ | ------------------------------------------------------------ | +| 1 | Ketcher Polymer Editor users are interested in display as much individual monomers with letter level details as possible | +| 2 | We are focusing on display only in linear cases, representation of Cycles Loops, Branches will be defined later | +| 3 | Ketcher visualizations will be used for later annotation and editing by end-users in third-party software | + +#### 4. Additional information (optional) + +Zoom ratio is 100% + +Manual placing of individual monomer feature might be implemented. + +Decision on whether the polymer will be visible or not is made by the system based on canvas size. + +line form: ![Line form](https://github.com/epam/ketcher/blob/master/documentation/wiki/line%20form.png) + +single bar snake form: ![multibar snake](https://github.com/epam/ketcher/blob/master/documentation/wiki/single%20bar%20snake.png) + +Multiple bar snake form: ![single bar snake](https://github.com/epam/ketcher/blob/master/documentation/wiki/miltibar%20snake.png) + + + +#### 8. Acceptance Criteria + + + +| **#** | **User Group** | **GIVEN** | **WHEN** | **THEN** | +| ----- | --------------------------- | ------------------------------------------------------------ | ----------------------------------------- | ------------------------------------------------- | +| All | Ketcher polymer editor User | Polymer editor mode of the Ketcher enabled
A compatible file with linear polymer is available
Canvas is empty | opening the file or
adding sequence | Polymer is visible in monomer level detail | +| 1 | | The polymer size allow it to fit into the canvas into a single line with detailed visibility
| | Polymer is shown in line form | +| 2 | | The polymer size doesn't allow it to fit into the canvas into a single line
| | Polymer is shown in snake form | +| 3 | | The polymer size allows it to be visible in single bar snake form
| | The polymer is shown in a single bar snake form | +| 4 | | The polymer size doesn't allow it to be visible in single bar snake form
| | The polymer is shown in a multiple bar snake form | diff --git a/documentation/wiki/single bar snake.png b/documentation/wiki/single bar snake.png new file mode 100644 index 0000000000..60e98c467f Binary files /dev/null and b/documentation/wiki/single bar snake.png differ diff --git a/example/README.md b/example/README.md index 1b83960c71..3394f7cdee 100644 --- a/example/README.md +++ b/example/README.md @@ -2,4 +2,5 @@ This example was bootstrapped with [Create React App](https://github.com/faceboo It is linked to the @ketcher/react package in the parent directory for development purposes. -You can run `yarn install` and then `yarn start` to test your package. +To run application for development purposes, please check instructions: +[DEVNOTES.md](https://github.com/epam/ketcher/blob/master/DEVNOTES.md) diff --git a/example/config/webpack.config.js b/example/config/webpack.config.js index 895517e192..37d1bb95b6 100644 --- a/example/config/webpack.config.js +++ b/example/config/webpack.config.js @@ -8,7 +8,8 @@ const webpack = require('webpack') const HtmlReplaceWebpackPlugin = require('html-replace-webpack-plugin') const GitRevisionPlugin = require('git-revision-webpack-plugin') -const gitRevisionPlugin = new GitRevisionPlugin({ lightweightTags: true }) +const gitRevisionPlugin = new GitRevisionPlugin() +const applicationVersion = gitRevisionPlugin.version().split('-')[0] module.exports = override( addBundleVisualizer({}, true), @@ -22,14 +23,15 @@ module.exports = override( new webpack.EnvironmentPlugin({ MODE: process.env.MODE, API_PATH: process.env.REACT_APP_API_PATH, - ENABLE_POLYMER_EDITOR: !!process.env.ENABLE_POLYMER_EDITOR + ENABLE_POLYMER_EDITOR: !!process.env.ENABLE_POLYMER_EDITOR, + KETCHER_ENABLE_REDUX_LOGGER: JSON.stringify(false) }) ), addWebpackPlugin( new HtmlReplaceWebpackPlugin([ { pattern: '@@version', - replacement: gitRevisionPlugin.version() + replacement: applicationVersion } ]) ) diff --git a/example/package.json b/example/package.json index 78cc0712fb..e1ac41196b 100644 --- a/example/package.json +++ b/example/package.json @@ -3,21 +3,21 @@ "version": "1.0.0", "private": true, "scripts": { - "start:standalone": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=true react-app-rewired start", - "start:remote": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=true react-app-rewired start", + "start:standalone": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=false react-app-rewired start", + "start:remote": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=false react-app-rewired start", "clean:build": "shx rm -rf build", "delete:dist": "shx rm -rf dist/$MODE", "init:dist": "shx mkdir -p dist/$MODE", "copy:build": "shx cp -r build/. dist/$MODE", "prebuild": "run-s delete:dist init:dist", "postbuild": "run-s copy:build clean:build", - "build:remote": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=true run-s prebuild build:react postbuild", - "build:standalone": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=true run-s prebuild build:react postbuild", + "build:remote": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=false run-s prebuild build:react postbuild", + "build:standalone": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=false run-s prebuild build:react postbuild", "build:react": "react-app-rewired build", "build:react:analyze": "react-app-rewired build --analyze", "build": "run-s build:standalone build:remote", - "build:standalone:analyze": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=true run-s prebuild build:react:analyze postbuild", - "build:remote:analyze": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=true run-s prebuild build:react:analyze postbuild", + "build:standalone:analyze": "cross-env MODE=standalone ENABLE_POLYMER_EDITOR=false run-s prebuild build:react:analyze postbuild", + "build:remote:analyze": "cross-env MODE=remote ENABLE_POLYMER_EDITOR=false run-s prebuild build:react:analyze postbuild", "test": "run-s test:prettier test:stylelint test:eslint test:unit", "test:eslint": "eslint . --ext .ts,.js,.jsx,.tsx", "test:unit": "react-app-rewired test --passWithNoTests", diff --git a/example/public/templates/fg.sdf b/example/public/templates/fg.sdf index 84d7ba1314..3a9d0321a2 100644 --- a/example/public/templates/fg.sdf +++ b/example/public/templates/fg.sdf @@ -55,6 +55,38 @@ Functional Groups $$$$ +Boc +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 7 6 0 0 1 0 0 0 0 0999 V2000 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 3 4 5 6 7 +M SMT 1 Bn +M END + +> +Functional Groups + +> +0 + +$$$$ + Bu Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -112,6 +144,46 @@ Functional Groups > 0 + +$$$$ + +Cbz +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 10 10 0 0 1 0 0 0 0 0999 V2000 + 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 Cbz +M SAL 1 10 1 2 3 4 5 6 7 8 9 10 +M END + +> +Functional Groups + +> +0 + $$$$ C2H5 @@ -186,6 +258,28 @@ Functional Groups $$$$ +CN +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 2 1 0 0 1 0 0 0 0 0999 V2000 + -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 CN +M SAL 1 2 1 2 +M END + +> +Functional Groups + +> +0 + +$$$$ + CO2Et Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -264,6 +358,30 @@ Functional Groups $$$$ +CONH2 +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 3 2 0 0 1 0 0 0 0 0999 V2000 + -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 CONH2 +M SAL 1 3 1 2 3 +M END + +> +Functional Groups + +> +0 + +$$$$ + CO2Pr Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -415,6 +533,37 @@ Functional Groups $$$$ +Cy +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 6 6 0 0 1 0 0 0 0 0999 V2000 + 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 6 1 2 3 4 5 6 +M SMT 1 Cy +M END + +> +Functional Groups + +> +0 + +$$$$ + Et Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -438,6 +587,61 @@ Functional Groups $$$$ +FMOC +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 17 19 0 0 1 0 0 0 0 0999 V2000 + 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 1 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 1 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 9 1 0 0 0 0 + 6 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 7 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 +M SMT 1 FMOC +M END + +> +Functional Groups + +> +0 + +$$$$ + iBu Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -546,6 +750,41 @@ Functional Groups $$$$ +Mes +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 8 8 0 0 1 0 0 0 0 0999 V2000 + -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 4 8 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 Mes +M END + +> +Functional Groups + +> +0 + +$$$$ + Ms Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -653,6 +892,85 @@ Functional Groups $$$$ +NO2 +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 3 2 0 0 1 0 0 0 0 0999 V2000 + -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 +M CHG 2 1 1 3 -1 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 NO2 +M SAL 1 3 1 2 3 +M END + +> +Functional Groups + +> +0 + +$$$$ + +OAc +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 4 3 0 0 1 0 0 0 0 0999 V2000 + -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 2 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 OAc +M SAL 1 4 1 2 3 4 +M END + +> +Functional Groups + +> +0 + +$$$$ + +OCF3 +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 5 4 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 OCF3 +M SAL 1 5 1 2 3 4 5 +M END + +> +Functional Groups + +> +0 + +$$$$ + OCN Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -791,6 +1109,36 @@ Functional Groups $$$$ +Piv +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 6 5 0 0 1 0 0 0 0 0999 V2000 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 Piv +M SAL 1 6 1 2 3 4 5 6 +M END + +> +Functional Groups + +> +0 + +$$$$ + PO2 Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -843,6 +1191,32 @@ Functional Groups $$$$ +PO3H2 +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 4 3 0 0 1 0 0 0 0 0999 V2000 + -1.2500 0.8500 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0 + -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 PO3H2 +M SAL 1 4 1 2 3 4 +M END + +> +Functional Groups + +> +0 + +$$$$ + PO4 Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -872,6 +1246,34 @@ Functional Groups $$$$ +PO4H2 +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 5 4 0 0 1 0 0 0 0 0999 V2000 + -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 0.8500 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0 + -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 1 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 PO4H2 +M SAL 1 5 1 2 3 4 5 +M END + +> +Functional Groups + +> +0 + +$$$$ + Pr Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -996,6 +1398,30 @@ Functional Groups $$$$ +SO2H +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 3 2 0 0 1 0 0 0 0 0999 V2000 + -1.2500 0.8500 0.0000 S 0 0 0 0 0 5 0 0 0 0 0 0 + -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 SO2H +M SAL 1 3 1 2 3 +M END + +> +Functional Groups + +> +0 + +$$$$ + SO3 Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -1023,6 +1449,32 @@ Functional Groups $$$$ +SO3H +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 4 3 0 0 1 0 0 0 0 0999 V2000 + -1.2500 0.8500 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 + -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 SO3H +M SAL 1 4 1 2 3 4 +M END + +> +Functional Groups + +> +0 + +$$$$ + SO4 Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -1052,6 +1504,34 @@ Functional Groups $$$$ +SO4H +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 5 4 0 0 1 0 0 0 0 0999 V2000 + -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 0.8500 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 + -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 1 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 SO4H +M SAL 1 5 1 2 3 4 5 +M END + +> +Functional Groups + +> +0 + +$$$$ + ster Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -1108,6 +1588,92 @@ Functional Groups $$$$ +TBDMS +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 7 6 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 TBDMS +M SAL 1 7 1 2 3 4 5 6 7 +M END + +> +Functional Groups + +> +0 + +$$$$ + +TBDPS +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 17 18 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 6 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 8 1 0 0 0 0 + 1 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 14 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 TBDPS +M SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 +M END + +> +Functional Groups + +> +0 + +$$$$ + tBu Ketcher 11161713142D 1 1.00000 0.00000 0 @@ -1167,6 +1733,71 @@ Functional Groups $$$$ +TMS +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 4 3 0 0 1 0 0 0 0 0999 V2000 + 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SMT 1 TMS +M SAL 1 4 1 2 3 4 +M END + +> +Functional Groups + +> +0 + +$$$$ + +Tos +Ketcher 11161713142D 1 1.00000 0.00000 0 + + 10 10 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 + 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 2 1 0 0 0 0 + 7 10 1 0 0 0 0 +G 1 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 10 1 2 3 4 5 6 7 8 9 10 +M SMT 1 Tos +M END + +> +Functional Groups + +> +0 + +$$$$ + Ts Ketcher 11161713142D 1 1.00000 0.00000 0 diff --git a/example/public/templates/salts-and-solvents.sdf b/example/public/templates/salts-and-solvents.sdf new file mode 100644 index 0000000000..b083dbe474 --- /dev/null +++ b/example/public/templates/salts-and-solvents.sdf @@ -0,0 +1,4020 @@ +acetic acid + -INDIGO-11302219142D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 4 1 2 3 4 +M SMT 1 acetic acid +M END +> +acetic acid + +> +acetic acid + +> +Salts and Solvents + +$$$$ +acetic anhydride + -INDIGO-11302219142D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1123 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1124 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4114 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 3 4 5 6 7 +M SMT 1 acetic anhydride +M END +> +acetic anhydride + +> +acetic anhydride + +> +Salts and Solvents + +$$$$ +formic acid + -INDIGO-11302219142D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 4 1 2 3 4 +M SMT 1 formic acid +M END +> +formic acid + +> +formic acid + +> +Salts and Solvents + +$$$$ +methane sulphonic acid + -INDIGO-11302219142D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.5143 0.5143 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 + 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 -0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0143 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9857 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 5 1 2 3 4 5 +M SMT 1 methane sulphonic acid +M END +> +methane sulphonic acid + +> +methane sulphonic acid + +> +Salts and Solvents + +$$$$ +propionic acid + -INDIGO-11302219142D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0838 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 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20.2740 -8.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 5 1 2 3 4 5 +M SMT 1 1,3-propanediol +M END +> +1,3-propanediol + +> +1,3-propanediol + +> +Salts and Solvents + +$$$$ +1,4-butanediol + -INDIGO-11302219142D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.3480 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8481 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1472 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 6 1 2 3 4 5 6 +M SMT 1 1,4-butanediol +M END +> +1,4-butanediol + +> +1,4-butanediol + +> +Salts and Solvents + +$$$$ +1-butanol + -INDIGO-11302219142D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4705 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2136 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 5 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 6 1 2 3 4 5 6 +M SMT 1 methylcyclopentane +M END +> +methylcyclopentane + +> +methylcyclopentane + +> +Salts and Solvents + +$$$$ +heptane + -INDIGO-11302219142D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4004 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 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+ 5.2539 6.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5530 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8520 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 6 1 2 3 4 5 6 +M SMT 1 3-pentanone +M END +> +3-pentanone + +> +3-pentanone + +> +Salts and Solvents + +$$$$ +acetone + -INDIGO-11302219142D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 4 1 2 3 4 +M SMT 1 propanone +M END +> +acetone + +> +propanone + +> +Salts and Solvents + +$$$$ +cyclohexanone + -INDIGO-11302219142D + + 7 7 0 0 0 0 0 0 0 0999 V2000 + 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3562 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5409 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 3 4 5 6 7 +M SMT 1 methyl isobutyl ketone +M END +> +methyl isobutyl ketone + +> +methyl isobutyl ketone + +> +Salts and Solvents + +$$$$ +carbon disulfide + -INDIGO-11302219142D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + 5.7990 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7989 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 3 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 3 1 2 3 +M SMT 1 carbon disulfide +M END +> +carbon disulfide + +> +carbon disulfide + +> +Salts and Solvents + +$$$$ +nitromethane + -INDIGO-11302219142D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 1.5009 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0991 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 2 0 0 0 0 +M CHG 2 2 1 3 -1 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 4 1 2 3 4 +M SMT 1 nitromethane +M END +> +nitromethane + +> +nitromethane + +> +Salts and Solvents + +$$$$ +o-xylene + -INDIGO-11302219142D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4481 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 1 7 1 0 0 0 0 + 6 8 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 o-xylene +M END +> +o-xylene + +> +o-xylene + +> +Salts and Solvents + +$$$$ +m-xylene + -INDIGO-11302219142D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4480 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 1 7 1 0 0 0 0 + 5 8 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 m-xylene +M END +> +m-xylene + +> +m-xylene + +> +Salts and Solvents + +$$$$ +p-xylene + -INDIGO-11302219142D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1500 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 1 7 1 0 0 0 0 + 4 8 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 p-xylene +M END +> +p-xylene + +> +p-xylene + +> +Salts and Solvents + +$$$$ +DIPEA + -INDIGO-11302219142D + + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.5490 7.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2500 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0490 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2500 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 9.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 2 9 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 1 9 +M SMT 1 DIPEA +M END +> +n,n-diisopropylethylamine + +> +DIPEA + +> +Salts and Solvents + +$$$$ +1,5-diazabicyclo[5.4.0]undec-7-ene + -INDIGO-11302219142D + + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 3 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 3 9 10 11 +M SMT 1 DBU +M END +> +1,5-diazabicyclo[5.4.0]undec-7-ene + +> +DBU + +> +Salts and Solvents + +$$$$ +hexamethylphosphoramide + -INDIGO-11302219142D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 2.3174 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6235 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8900 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5935 -3.2519 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0 + 3.5935 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0831 -3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0654 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1521 -3.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3934 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0626 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 3 9 10 11 +M SMT 1 HMPA +M END +> +hexamethylphosphoramide + +> +HMPA + +> +Salts and Solvents + +$$$$ +hexamethylphosphorous triamide + -INDIGO-11302219142D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6031 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9032 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3053 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 2 9 10 +M SMT 1 HMPT +M END +> +hexamethylphosphorous triamide + +> +HMPT + +> +Salts and Solvents + +$$$$ +heavy water + -INDIGO-11302219142D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + 0.0007 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5993 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 3 1 2 3 +M SMT 1 D2O +M END +> +heavy water + +> +D2O + +> +Salts and Solvents + +$$$$ diff --git a/example/src/ErrorModal/ErrorModal.css b/example/src/ErrorModal/ErrorModal.module.css similarity index 100% rename from example/src/ErrorModal/ErrorModal.css rename to example/src/ErrorModal/ErrorModal.module.css diff --git a/example/src/ErrorModal/ErrorModal.tsx b/example/src/ErrorModal/ErrorModal.tsx index 55fba68dab..39503434d7 100644 --- a/example/src/ErrorModal/ErrorModal.tsx +++ b/example/src/ErrorModal/ErrorModal.tsx @@ -13,7 +13,7 @@ * See the License for the specific language governing permissions and * limitations under the License. ***************************************************************************/ -import './ErrorModal.css' +import styles from './ErrorModal.module.css' interface ErrorModalProps { message: string @@ -22,13 +22,13 @@ interface ErrorModalProps { const ErrorModal = ({ message, close }: ErrorModalProps): JSX.Element => { return ( -
-
+
+
Error Message
-
{message}
+
{message}
)} - {tmpl.props.group !== 'Functional Groups' && ( - - )} + {!isFunctionalGroupTemplate(tmpl) && + !isSaltOrSolventTemplate(tmpl) && ( + + )}
) })} diff --git a/packages/ketcher-react/src/script/ui/state/action/index.js b/packages/ketcher-react/src/script/ui/state/action/index.js index 7332528df3..7a243d753f 100644 --- a/packages/ketcher-react/src/script/ui/state/action/index.js +++ b/packages/ketcher-react/src/script/ui/state/action/index.js @@ -63,7 +63,7 @@ export default function (state = null, { type, action, ...params }) { let activeTool switch (type) { case 'INIT': - action = actions['select-lasso'].action + action = actions['select-rectangle'].action case 'ACTION': activeTool = execute(state && state.activeTool, { ...params, diff --git a/packages/ketcher-react/src/script/ui/state/editor/index.js b/packages/ketcher-react/src/script/ui/state/editor/index.js index 21941e0523..2a8d356dbb 100644 --- a/packages/ketcher-react/src/script/ui/state/editor/index.js +++ b/packages/ketcher-react/src/script/ui/state/editor/index.js @@ -29,6 +29,7 @@ import { Elements } from 'ketcher-core' import acts from '../../action' import { debounce } from 'lodash/fp' import { openDialog } from '../modal' +import { highlightFG } from '../functionalGroups' import { serverCall } from '../server' export default function initEditor(dispatch, getState) { @@ -199,6 +200,14 @@ export default function initEditor(dispatch, getState) { onMouseDown: () => { updateAction() }, - onConfirm: () => openDialog(dispatch, 'confirm') + onConfirm: () => openDialog(dispatch, 'confirm'), + onShowInfo: (payload) => { + if (payload) { + const { groupStruct, event, sGroup } = payload + highlightFG(dispatch, { groupStruct, event, sGroup }) + } else { + highlightFG(dispatch, { groupStruct: null, event: null, sGroup: null }) + } + } } } diff --git a/packages/ketcher-react/src/script/ui/state/functionalGroups/index.ts b/packages/ketcher-react/src/script/ui/state/functionalGroups/index.ts index 2f9bd29a0b..a11d92e1ee 100644 --- a/packages/ketcher-react/src/script/ui/state/functionalGroups/index.ts +++ b/packages/ketcher-react/src/script/ui/state/functionalGroups/index.ts @@ -26,11 +26,13 @@ import { prefetchStatic } from '../templates/init-lib' interface FGState { lib: [] + functionalGroupInfo: any mode: string } const initialState: FGState = { lib: [], + functionalGroupInfo: null, mode: 'fg' } @@ -42,12 +44,23 @@ const functionalGroupsReducer = ( case 'FG_INIT': return { ...state, ...payload } + case 'FG_HIGHLIGHT': + return { ...state, functionalGroupInfo: payload } + default: return state } } const initFGroups = (lib: SdfItem[]) => ({ type: 'FG_INIT', payload: { lib } }) +const highlightFGroup = (group: any) => ({ + type: 'FG_HIGHLIGHT', + payload: group +}) + +export function highlightFG(dispatch, group: any) { + dispatch(highlightFGroup(group)) +} export function initFGTemplates(baseUrl: string) { return async (dispatch) => { diff --git a/packages/ketcher-react/src/script/ui/state/functionalGroups/selectors/index.ts b/packages/ketcher-react/src/script/ui/state/functionalGroups/selectors/index.ts index f69bb5e9dd..768602bbfe 100644 --- a/packages/ketcher-react/src/script/ui/state/functionalGroups/selectors/index.ts +++ b/packages/ketcher-react/src/script/ui/state/functionalGroups/selectors/index.ts @@ -15,4 +15,6 @@ ***************************************************************************/ export const functionalGroupsSelector = (state) => state.functionalGroups.lib +export const functionGroupInfoSelector = (state) => + state.functionalGroups.functionalGroupInfo export const modeSelector = (state) => state.functionalGroups.mode diff --git a/packages/ketcher-react/src/script/ui/state/hotkeys.js b/packages/ketcher-react/src/script/ui/state/hotkeys.ts similarity index 81% rename from packages/ketcher-react/src/script/ui/state/hotkeys.js rename to packages/ketcher-react/src/script/ui/state/hotkeys.ts index b7d0fd64eb..455b8ad551 100644 --- a/packages/ketcher-react/src/script/ui/state/hotkeys.js +++ b/packages/ketcher-react/src/script/ui/state/hotkeys.ts @@ -20,7 +20,9 @@ import { KetSerializer, MolSerializer, formatProperties, - ChemicalMimeType + ChemicalMimeType, + fromAtomsAttrs, + ReAtom } from 'ketcher-core' import { debounce, isEqual } from 'lodash/fp' import { load, onAction } from './shared' @@ -28,6 +30,7 @@ import { load, onAction } from './shared' import actions from '../action' import keyNorm from '../data/convert/keynorm' import { openDialog } from './modal' +import { isIE } from 'react-device-detect' export function initKeydownListener(element) { return function (dispatch, getState) { @@ -42,14 +45,15 @@ export function initKeydownListener(element) { function keyHandle(dispatch, state, hotKeys, event) { if (state.modal) return - const editor = state.editor + const { editor } = state + const { render } = editor const actionState = state.actionState const actionTool = actionState.activeTool const key = keyNorm(event) const atomsSelected = editor.selection() && editor.selection().atoms - let group = null + let group: any = null if (key && key.length === 1 && atomsSelected && key.match(/\w/)) { openDialog(dispatch, 'labelEdit', { letter: key }) @@ -60,7 +64,8 @@ function keyHandle(dispatch, state, hotKeys, event) { event.preventDefault() } else if ((group = keyNorm.lookup(hotKeys, event)) !== undefined) { let index = checkGroupOnTool(group, actionTool) // index currentTool in group || -1 - index = (index + 1) % group.length + const groupLength = group !== null ? group.length : 1 + index = (index + 1) % groupLength const actName = group[index] if (actionState[actName] && actionState[actName].disabled === true) { @@ -69,15 +74,38 @@ function keyHandle(dispatch, state, hotKeys, event) { } if (clipArea.actions.indexOf(actName) === -1) { const newAction = actions[actName].action - dispatch(onAction(newAction)) + const hoverItemId = getHoveredAtomId(render.ctab.atoms) + const isHoveringOverAtom = hoverItemId !== null + if (isHoveringOverAtom) { + // check if atom is currently hovered over + // in this case we do not want to activate the corresponding tool + // and just insert the atom directly + const atomProps = { ...newAction.opts } + const updatedAtoms = fromAtomsAttrs( + render.ctab, + hoverItemId, + atomProps, + true + ) + editor.update(updatedAtoms) + } else { + dispatch(onAction(newAction)) + } + event.preventDefault() - } else if (window.clipboardData) { - // IE support + } else if (isIE) { clipArea.exec(event) } } } +function getHoveredAtomId(atoms: Map): number | null { + for (const [id, atom] of atoms.entries()) { + if (atom.hover) return id + } + return null +} + function setHotKey(key, actName, hotKeys) { if (Array.isArray(hotKeys[key])) hotKeys[key].push(actName) else hotKeys[key] = [actName] @@ -116,7 +144,7 @@ function checkGroupOnTool(group, actionTool) { const rxnTextPlain = /\$RXN\n+\s+0\s+0\s+0\n*/ /* ClipArea */ -export function initClipboard(dispatch, getState) { +export function initClipboard(dispatch) { const formats = Object.keys(formatProperties).map( (format) => formatProperties[format].mime ) @@ -169,7 +197,7 @@ function clipData(editor) { const simpleObjectOrText = Boolean( struct.simpleObjects.size || struct.texts.size ) - if (simpleObjectOrText && window.clipboardData) { + if (simpleObjectOrText && isIE) { errorHandler( 'The structure you are trying to copy contains Simple object or/and Text object.' + 'To copy Simple object or Text object in Internet Explorer try "Copy as KET" button' @@ -189,8 +217,8 @@ function clipData(editor) { // res['chemical/x-daylight-smiles'] = smiles.stringify(struct); return res - } catch (ex) { - errorHandler(ex.message) + } catch (e: any) { + errorHandler(e.message) } return null diff --git a/packages/ketcher-react/src/script/ui/state/index.js b/packages/ketcher-react/src/script/ui/state/index.js index 5345fc00f5..5c777a2e90 100644 --- a/packages/ketcher-react/src/script/ui/state/index.js +++ b/packages/ketcher-react/src/script/ui/state/index.js @@ -21,6 +21,7 @@ import templatesReducer, { initTmplsState } from './templates' import actionStateReducer from './action' import functionalGroupsReducer from './functionalGroups' +import saltsAndSolventsReducer from './saltsAndSolvents' import { logger } from 'redux-logger' import modalReducer from './modal' import { pick } from 'lodash/fp' @@ -39,6 +40,7 @@ const shared = combineReducers({ options: optionsReducer, templates: templatesReducer, functionalGroups: functionalGroupsReducer, + saltsAndSolvents: saltsAndSolventsReducer, requestsStatuses: requestReducer }) @@ -86,8 +88,12 @@ export default function (options, server, setEditor) { } const middleware = [thunk] - - if (process.env.NODE_ENV !== 'production') middleware.push(logger) + if ( + process.env.NODE_ENV !== 'production' && + process.env.KETCHER_ENABLE_REDUX_LOGGER === 'true' + ) { + middleware.push(logger) + } const rootReducer = getRootReducer(setEditor) return createStore(rootReducer, initState, applyMiddleware(...middleware)) diff --git a/packages/ketcher-react/src/script/ui/state/options/index.js b/packages/ketcher-react/src/script/ui/state/options/index.js index 49319c9c11..350180d151 100644 --- a/packages/ketcher-react/src/script/ui/state/options/index.js +++ b/packages/ketcher-react/src/script/ui/state/options/index.js @@ -27,7 +27,8 @@ export const initOptionsState = { app: { server: false, templates: false, - functionalGroups: false + functionalGroups: false, + saltsAndSolvents: false }, analyse: { values: null, diff --git a/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/index.ts b/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/index.ts new file mode 100644 index 0000000000..c7cc5e54fb --- /dev/null +++ b/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/index.ts @@ -0,0 +1,80 @@ +/**************************************************************************** + * Copyright 2021 EPAM Systems + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + ***************************************************************************/ + +import { AnyAction } from 'redux' +import { appUpdate } from '../options' +import { + SaltsAndSolventsProvider, + FunctionalGroupsProvider, + SdfItem, + SdfSerializer, + Struct +} from 'ketcher-core' +import { prefetchStatic } from '../templates/init-lib' + +interface SaltsAndSolventsState { + lib: [] + mode: string +} + +const initialState: SaltsAndSolventsState = { + lib: [], + mode: 'fg' +} + +const saltsAndSolventsReducer = ( + state = initialState, + { type, payload }: AnyAction +) => { + switch (type) { + case 'SALTS_AND_SOLVENTS_INIT': + return { ...state, ...payload } + + default: + return state + } +} + +const initSaltsAndSolvents = (lib: SdfItem[]) => ({ + type: 'SALTS_AND_SOLVENTS_INIT', + payload: { lib } +}) + +export function initSaltsAndSolventsTemplates(baseUrl: string) { + return async (dispatch) => { + const fileName = 'salts-and-solvents.sdf' + const url = `${baseUrl}/templates/${fileName}` + const saltsAndSolventsProvider = SaltsAndSolventsProvider.getInstance() + const functionalGroupsProvider = FunctionalGroupsProvider.getInstance() + const sdfSerializer = new SdfSerializer() + const text = await prefetchStatic(url) + const templates = sdfSerializer.deserialize(text) + const saltsAndSolvents = templates.reduce( + (acc: Struct[], { struct, props }) => { + struct.abbreviation = String(props.abbreviation) + acc.push(struct) + return acc + }, + [] + ) + saltsAndSolventsProvider.setSaltsAndSolventsList(saltsAndSolvents) + functionalGroupsProvider.addToFunctionalGroupsList(saltsAndSolvents) + dispatch(initSaltsAndSolvents(templates)) + dispatch(appUpdate({ saltsAndSolvents: true })) + } +} + +export default saltsAndSolventsReducer diff --git a/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/selectors/index.ts b/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/selectors/index.ts new file mode 100644 index 0000000000..8b1fd1ef53 --- /dev/null +++ b/packages/ketcher-react/src/script/ui/state/saltsAndSolvents/selectors/index.ts @@ -0,0 +1,19 @@ +/**************************************************************************** + * Copyright 2021 EPAM Systems + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + ***************************************************************************/ + +export const saltsAndSolventsSelector = (state) => { + return state.saltsAndSolvents.lib +} diff --git a/packages/ketcher-react/src/script/ui/state/server/index.js b/packages/ketcher-react/src/script/ui/state/server/index.js index 9c0edaad6c..66724baf52 100644 --- a/packages/ketcher-react/src/script/ui/state/server/index.js +++ b/packages/ketcher-react/src/script/ui/state/server/index.js @@ -138,6 +138,7 @@ export function serverTransform(method, data, struct) { return (dispatch, getState) => { const state = getState() const opts = state.options.getServerSettings() + opts.data = data dispatch(indigoVerification(true)) diff --git a/packages/ketcher-react/src/script/ui/state/shared.js b/packages/ketcher-react/src/script/ui/state/shared.js index 41ada89f0c..c96f5b7f9e 100644 --- a/packages/ketcher-react/src/script/ui/state/shared.js +++ b/packages/ketcher-react/src/script/ui/state/shared.js @@ -76,6 +76,10 @@ export function load(struct, options) { const errorHandler = editor.errorHandler options = options || {} + options = { + ...options, + 'dearomatize-on-load': editor.options()['dearomatize-on-load'] + } dispatch(setAnalyzingFile(true)) @@ -134,7 +138,7 @@ export function load(struct, options) { if (parsedStruct.isBlank()) { dispatch({ type: 'ACTION', - action: tools['select-lasso'].action + action: tools['select-rectangle'].action }) } else { dispatch(onAction({ tool: 'paste', opts: parsedStruct })) diff --git a/packages/ketcher-react/src/script/ui/state/templates/index.js b/packages/ketcher-react/src/script/ui/state/templates/index.js index 1d466c88eb..c39ac9a633 100644 --- a/packages/ketcher-react/src/script/ui/state/templates/index.js +++ b/packages/ketcher-react/src/script/ui/state/templates/index.js @@ -41,7 +41,7 @@ export function changeGroup(group) { export function changeFilter(filter) { return { type: 'TMPL_CHANGE_FILTER', - data: { filter: filter.trim(), selected: null } // TODO: change this + data: { filter, selected: null } } } diff --git a/packages/ketcher-react/src/script/ui/state/toolbar/index.js b/packages/ketcher-react/src/script/ui/state/toolbar/index.js index 6ebcdc64f0..5811c8393d 100644 --- a/packages/ketcher-react/src/script/ui/state/toolbar/index.js +++ b/packages/ketcher-react/src/script/ui/state/toolbar/index.js @@ -24,7 +24,7 @@ const initial = { currentAtom: 0, opened: null, visibleTools: { - select: 'select-lasso' + select: 'select-rectangle' } } const MAX_ATOMS = 7 diff --git a/packages/ketcher-react/src/script/ui/utils/index.ts b/packages/ketcher-react/src/script/ui/utils/index.ts index a7f8cfed9f..3e47065a3c 100644 --- a/packages/ketcher-react/src/script/ui/utils/index.ts +++ b/packages/ketcher-react/src/script/ui/utils/index.ts @@ -34,13 +34,14 @@ export function greekify(str: string): string { return str.replace(greekRe, (sym) => GREEK_SIMBOLS[sym]) } -export function filterLib(lib, filter) { +export function filterLib(lib, filter: string) { console.warn('Filter', filter) - const re = new RegExp(escapeRegExp(greekify(filter)), 'i') + const trimmedFilter = filter.trim() + const re = new RegExp(escapeRegExp(greekify(trimmedFilter)), 'i') return flow( _filter( (item: any) => - !filter || + !trimmedFilter || re.test(greekify(item.struct.name)) || re.test(greekify(item.props.group)) ), @@ -54,9 +55,18 @@ export function filterLib(lib, filter) { export function filterFGLib(lib, filter) { console.warn('Filter', filter) - const re = new RegExp(escapeRegExp(greekify(filter)), 'i') + const trimmedFilter = filter.trim() + const re = new RegExp(escapeRegExp(greekify(trimmedFilter)), 'i') + const searchFunction = (item) => { + const fields = [ + item.struct.name, + item.props.abbreviation, + item.props.name + ].filter(Boolean) + return fields.some((field) => re.test(greekify(field))) + } return flow( - _filter((item: any) => !filter || re.test(greekify(item.struct.name))), + _filter((item: any) => !trimmedFilter || searchFunction(item)), reduce((res, item) => { if (!res[item.props.group]) res[item.props.group] = [item] else res[item.props.group].push(item) diff --git a/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.module.less b/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.module.less new file mode 100644 index 0000000000..2cb35f5415 --- /dev/null +++ b/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.module.less @@ -0,0 +1,12 @@ +.infoPanel { + position: absolute; + padding: 20px; + background: white; + border: 1px solid #b4b9d6; + border-radius: 3px; + pointer-events: none; + + svg { + overflow: visible !important; + } +} diff --git a/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.tsx b/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.tsx new file mode 100644 index 0000000000..e3d9ab8844 --- /dev/null +++ b/packages/ketcher-react/src/script/ui/views/components/StructEditor/InfoPanel.tsx @@ -0,0 +1,160 @@ +/**************************************************************************** + * Copyright 2021 EPAM Systems + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + ***************************************************************************/ + +import { useState, useEffect, useRef, FC } from 'react' +import { Scale, Vec2, Render, Struct, SGroup } from 'ketcher-core' + +import StructRender from '../../../component/structrender' +import { functionGroupInfoSelector } from '../../../state/functionalGroups/selectors' +import { connect } from 'react-redux' +import clsx from 'clsx' + +import classes from './InfoPanel.module.less' + +const HOVER_DELAY = 400 +const HOVER_PANEL_PADDING = 20 + +function getSGroupFirstAtom(sGroup: SGroup, render: Render): Vec2 { + const { firstSgroupAtom } = sGroup + if (firstSgroupAtom) return firstSgroupAtom.pp + const [firstAtomId] = sGroup.atoms + return render.ctab.atoms?.get(firstAtomId)?.a.pp || new Vec2(0, 0) +} + +function getPanelPosition( + clientX: number, + clientY: number, + render: Render, + sGroup: SGroup +): [Vec2, Vec2] { + let width = 0 + let height = 0 + let x = 0 + let y = 0 + + if (sGroup) { + // calculate width and height + const groupBoundingBox = sGroup.areas[0] + const start = Scale.obj2scaled(groupBoundingBox.p0, render.options) + const end = Scale.obj2scaled(groupBoundingBox.p1, render.options) + width = end.x - start.x + height = end.y - start.y + // calculate initial position + const firstAtomPosition = getSGroupFirstAtom(sGroup, render) + const panelPosition = Scale.obj2scaled(firstAtomPosition, { + scale: render.options.scale * render.options.zoom + }) + x = panelPosition.x - width / 2 - HOVER_PANEL_PADDING + y = panelPosition.y + HOVER_PANEL_PADDING + // adjust position to keep inside viewport + const viewportRightLimit = render?.clientArea?.clientWidth - width / 2 + const viewportLeftLimit = HOVER_PANEL_PADDING * 2 + width / 2 + const viewportBottomLimit = render?.clientArea?.clientHeight - height + if (clientX > viewportRightLimit) { + x = panelPosition.x - width - HOVER_PANEL_PADDING + } else if (clientX < viewportLeftLimit) { + x = panelPosition.x - HOVER_PANEL_PADDING + } + if (clientY > viewportBottomLimit) { + y = panelPosition.y - height - HOVER_PANEL_PADDING * 3 + } + // adjust position to current scroll offset + const scrollOffsetX = + render?.options.offset?.x - render?.clientArea?.scrollLeft + const scrollOffsetY = + render?.options?.offset?.y - render?.clientArea?.scrollTop + x += scrollOffsetX + y += scrollOffsetY + } + + return [new Vec2(x, y), new Vec2(width, height)] +} + +interface InfoPanelProps { + clientX: number + clientY: number + render: Render + groupStruct: Struct + sGroup: SGroup + className?: string +} + +const InfoPanel: FC = (props) => { + const { + clientX = 0, + clientY = 0, + render, + className, + groupStruct, + sGroup + } = props + const [molecule, setMolecule] = useState(null) + const childRef = useRef(null) + const groupName = sGroup?.data?.name + let timer: ReturnType + + useEffect(() => { + if (groupStruct) { + timer = setTimeout(() => { + setMolecule(groupStruct.clone()) + }, HOVER_DELAY) + } else { + setMolecule(null) + } + return () => clearTimeout(timer) + }, [groupName]) + + const [position, size] = getPanelPosition(clientX, clientY, render, sGroup) + const { x, y } = position + const width = size.x + const height = size.y + + return ( + molecule && ( +
+ +
+ ) + ) +} +export default connect((store: any) => ({ + clientX: functionGroupInfoSelector(store)?.event?.clientX || 0, + clientY: functionGroupInfoSelector(store)?.event?.clientY || 0, + groupStruct: functionGroupInfoSelector(store)?.groupStruct || null, + sGroup: functionGroupInfoSelector(store)?.sGroup || null, + render: store.editor?.render?.ctab?.render +}))(InfoPanel) diff --git a/packages/ketcher-react/src/script/ui/views/components/StructEditor/StructEditor.jsx b/packages/ketcher-react/src/script/ui/views/components/StructEditor/StructEditor.jsx index 9be3f377ae..9d5cdbead4 100644 --- a/packages/ketcher-react/src/script/ui/views/components/StructEditor/StructEditor.jsx +++ b/packages/ketcher-react/src/script/ui/views/components/StructEditor/StructEditor.jsx @@ -24,9 +24,11 @@ import classes from './StructEditor.module.less' import clsx from 'clsx' import { upperFirst } from 'lodash/fp' import handIcon from '../../../../../icons/files/hand.svg' -import compressedHancIcon from '../../../../../icons/files/compressed-hand.svg' +import compressedHandIcon from '../../../../../icons/files/compressed-hand.svg' import Cursor from '../Cursor' +import InfoPanel from './InfoPanel' + // TODO: need to update component after making refactoring of store function setupEditor(editor, props, oldProps = {}) { const { struct, tool, toolOpts, options } = props @@ -46,9 +48,13 @@ function setupEditor(editor, props, oldProps = {}) { const eventName = `on${upperFirst(name)}` if (props[eventName] !== oldProps[eventName]) { - if (oldProps[eventName]) editor.event[name].remove(oldProps[eventName]) + if (oldProps[eventName]) { + editor.event[name].remove(oldProps[eventName]) + } - if (props[eventName]) editor.event[name].add(props[eventName]) + if (props[eventName]) { + editor.event[name].add(props[eventName]) + } } }) } @@ -65,7 +71,9 @@ class StructEditor extends Component { constructor(props) { super(props) this.state = { - enableCursor: false + enableCursor: false, + clientX: 0, + clientY: 0 } this.editorRef = createRef() this.logRef = createRef() @@ -125,7 +133,9 @@ class StructEditor extends Component { case 'move': this.editorRef.current.classList.add(classes.enableCursor) this.setState({ - enableCursor: true + enableCursor: true, + clientX, + clientY }) break case 'disable': @@ -185,6 +195,7 @@ class StructEditor extends Component { onCipChange, className, onConfirm, + onShowInfo, showAttachmentPoints = true, ...props } = this.props @@ -211,7 +222,7 @@ class StructEditor extends Component {
@@ -221,6 +232,7 @@ class StructEditor extends Component {
)} + ) diff --git a/packages/ketcher-react/src/script/ui/views/modal/components/Text/Text.tsx b/packages/ketcher-react/src/script/ui/views/modal/components/Text/Text.tsx index 00d39e39c2..d1c8244d34 100644 --- a/packages/ketcher-react/src/script/ui/views/modal/components/Text/Text.tsx +++ b/packages/ketcher-react/src/script/ui/views/modal/components/Text/Text.tsx @@ -26,7 +26,7 @@ import { convertToRaw, getDefaultKeyBinding } from 'draft-js' -import { +import React, { useCallback, useState, useRef, @@ -94,8 +94,8 @@ const Text = (props: TextProps) => { } } - const keyBindingFn = (e: any): string | null => { - if (e.keyCode === 13) { + const keyBindingFn = (e: React.KeyboardEvent): string | null => { + if (e.key === 'Enter') { e.stopPropagation() } diff --git a/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/Open.tsx b/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/Open.tsx index c206a5e571..e3ff3fa4f1 100644 --- a/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/Open.tsx +++ b/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/Open.tsx @@ -158,6 +158,7 @@ const Open: FC = (props) => { isRecognizeDisabled={isRecognizeDisabled} structStr={structStr} inputHandler={setStructStr} + autoFocus /> ) diff --git a/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/components/TextEditor.tsx b/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/components/TextEditor.tsx index d671d706de..43ac9054fb 100644 --- a/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/components/TextEditor.tsx +++ b/packages/ketcher-react/src/script/ui/views/modal/components/document/Open/components/TextEditor.tsx @@ -19,15 +19,21 @@ import classes from '../Open.module.less' export type TextEditorProps = { structStr: string inputHandler: (str: string) => void + autoFocus?: boolean } -export const TextEditor = ({ structStr, inputHandler }: TextEditorProps) => { +export const TextEditor = ({ + structStr, + inputHandler, + autoFocus = false +}: TextEditorProps) => { return ( <>