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https://github.com/cbouy/molhighlighter

Multicolored substructure highlights made easy

https://github.com/cbouy/molhighlighter

Science Score: 13.0%

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    CITATION.cff file
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    Scientific vocabulary similarity
    Low similarity (8.8%) to scientific vocabulary

Keywords

cheminformatics chemistry chemoinformatics rdkit
Last synced: 5 months ago · JSON representation

Repository

Multicolored substructure highlights made easy

Basic Info
  • Host: GitHub
  • Owner: cbouy
  • License: apache-2.0
  • Language: Jupyter Notebook
  • Default Branch: master
  • Homepage:
  • Size: 187 KB
Statistics
  • Stars: 9
  • Watchers: 1
  • Forks: 2
  • Open Issues: 0
  • Releases: 0
Topics
cheminformatics chemistry chemoinformatics rdkit
Created almost 4 years ago · Last pushed almost 4 years ago
Metadata Files
Readme License

README.md

MolHighlighter

Powered by RDKit

Simple interface for generating multicolor substructure highlights. Can be paired with highlighting of text in a label.

Paired highlight of IUPAC name Paired highlight of SMILES string

🐍 Installation

Make sure RDKit (version >=2022.03.1) is installed, then:

python pip install git+https://github.com/cbouy/molhighlighter.git

📜 Usage

Simple substructure highlight

```python from rdkit import Chem import molhighlighter as mh

mol = Chem.MolFromSmiles("C1=CC(=CC=C1N=NC2=CC=C(C=C2)Br)O")

highlights = [ mh.Smarts(mol, "c1ccccc1Br", fillring=True), mh.Smarts(mol, "N=N"), mh.Smarts(mol, "c1ccccc1O", fillring=True), ] mh.MolHighlighter(mol, highlights) ```

Substructure highlight paired with label highlighting

```python from rdkit import Chem import molhighlighter as mh

mol = Chem.MolFromSmiles("C1=CC(=CC=C1N=NC2=CC=C(C=C2)Br)O") name = "4-[(4-bromophenyl)diazenyl]phenol"

highlights = [ mh.Smarts(mol, "c1ccccc1Br", "bromophenyl", fillring=True), mh.Smarts(mol, "N=N", "diazenyl"), mh.Smarts(mol, "c1ccccc1O", "phenol", fillring=True), ] mh.MolHighlighter(mol, highlights, label=name) ```

See the demo notebook for more info

⚖ License

Unless otherwise noted, all files in this directory and all subdirectories are distributed under the Apache License, Version 2.0: ```text Copyright 2022 Cédric BOUYSSET

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.

```

Owner

  • Name: Cédric Bouysset
  • Login: cbouy
  • Kind: user
  • Location: Oxford
  • Company: Exscientia

PhD 👨‍🔬 Chemoinformatics, Molecular Modeling & Machine Learning

GitHub Events

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Last synced: over 1 year ago

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  • Total pull requests: 0
  • Average time to close issues: about 7 hours
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  • Total issue authors: 1
  • Total pull request authors: 0
  • Average comments per issue: 1.0
  • Average comments per pull request: 0
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  • Bot issues: 0
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Past Year
  • Issues: 1
  • Pull requests: 0
  • Average time to close issues: about 7 hours
  • Average time to close pull requests: N/A
  • Issue authors: 1
  • Pull request authors: 0
  • Average comments per issue: 1.0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
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