Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

#3431 – warnings appear while saving any structure as daylight smarts #3439

Conversation

AKZhuk
Copy link
Collaborator

@AKZhuk AKZhuk commented Oct 12, 2023

How the feature works? / How did you fix the issue?

(Screenshots, videos, or GIFs, if applicable)

Check list

  • unit-tests written
  • e2e-tests written
  • documentation updated
  • PR name follows the pattern #1234 – issue name
  • branch name doesn't contain '#'
  • PR is linked with the issue
  • base branch (master or release/xx) is correct
  • task status changed to "Code review"
  • reviewers are notified about the pull request

@AKZhuk AKZhuk linked an issue Oct 12, 2023 that may be closed by this pull request
@auto-assign auto-assign bot requested review from nanoblit, Nitvex and Zhirnoff October 12, 2023 15:43
if (format === 'smarts') {
const arrayOfAtoms: Array<Atom> = Array.from(struct.atoms.values());
const arrayOfBonds: Array<Bond> = Array.from(struct.bonds.values());
console.log(arrayOfAtoms);
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

remove console.log?

Copy link
Collaborator Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Done

atom.exactChangeFlag ||
atom.invRet,
);
const hasBondUnsupportedProperties = arrayOfBonds.some(
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Maybe change these to something like "bondHasUnsupportedProperties", "atomHasUnsupportedProperties"? Would be more grammatically correct, but I'm not sure what the convention with has/is is on the project.

Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

or "bondsHaveUnsupportedProperties" since it's an array.

Copy link
Collaborator Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Done

@Nitvex Nitvex changed the title 3431 warnings appear while saving any structure as daylight smarts #3431 – warnings appear while saving any structure as daylight smarts Oct 13, 2023
@Nitvex Nitvex merged commit 97ebc29 into master Oct 18, 2023
5 checks passed
@Nitvex Nitvex deleted the 3431-warnings-appear-while-saving-any-structure-as-daylight-smarts branch October 18, 2023 11:39
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Warnings appear while saving any structure as Daylight SMARTS
4 participants