Code

add mol support#157

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a-r-j merged 43 commits intoa-r-j:mastera-r-j/graphein:masterfrom yuanqidu:masteryuanqidu/graphein:masterCopy head branch name to clipboardApr 19, 2022

+5,551-119

Commits

Commits on Apr 13, 2022

• add mol support

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Commits on Apr 14, 2022

• add rdkit as optional dependency

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• lint atomic edges

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• lint distance

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• lint graphs

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• lint atom type

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• lint tests

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• additional node features from rdkit

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• additional vocabularies to atoms

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Commits on Apr 15, 2022

• add more RDKit constants

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• refactor config matching utils to reduce duplication

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• add molecule graph config to yaml parser

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• lint edge funcs

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• add bond-based edge feature funcs

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• add additional Rdkit node features

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• add feature __init__

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• add molecule __init__

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• lint graphs

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• fix rdkit constants

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• add molecule module to docs

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• fix rdkit constants

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• fix rdkit type hint

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• refactor config utils to prevent circular import

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• add names to graphs

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• add global mol descriptors

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• add add_hs flag

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• fix feature funcs

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• add descriptor vocab

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• update changelog

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• add molecule tutorial

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• add molecule tutorial to docs

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• Merge branch 'master' into master

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• update path to config parser utils

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• resolve merge

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Commits on Apr 16, 2022

• add additional molecular graph tests

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• Merge branch 'master' into master

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Commits on Apr 17, 2022

• add plotting functions for molecules

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• :wqMerge branch 'master' of https://github.com/yuanqidu/graphein into pr/yuanqidu/157

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• update mol tutorial with 3d plots

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• add molecule visualisation to docs

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• fix molecule notebooks in docs

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• update docs with refactored config

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Commits on Apr 19, 2022

• update node naming to including element symbol

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