https://github.com/wesleybeckner/gains
project that enables molecular design and computational screening of small molecules
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
✓Committers with academic emails
3 of 15 committers (20.0%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (12.8%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
project that enables molecular design and computational screening of small molecules
Basic Info
Statistics
- Stars: 6
- Watchers: 4
- Forks: 2
- Open Issues: 2
- Releases: 0
Topics
Metadata Files
README.md
Genetic Algorithm for Identifying Novel Structures
GAINS — Genetic Algorithm for Identifying Novel Structures — is a project that enables molecular design and computational screening of small molecules. Built on the molecular functionality of RDKit, GAINS is employable across a spectrum of small-molecule design problems.
Installation
Dependencies
GAINS requires:
- python (>= 3.6)
- scikit-learn (>= 0.19.1)
- rdkit (>= 2017.09.1)
- salty-ilthermo (>= 0.2)
Note that scikit-learn 0.18.1 will raise a warning when loading in property models to the engine.
To take full advantage of rdkit you will also need Matplotlib >= 1.3.1.
User installation
You will first need to install rdkit: ``` conda create -n py36 python=3.6 anaconda
activate the new virtual environment, e.g. on OSX/Linux
source activate py36
on Windows
activate py36
conda install -c rdkit rdkit ```
GAINS can then be installed with:
pip install gains
Development
GAINS is currently underdevelopment by researchers at the University of Washington. Our research page can be found here.
Testing
After installation, you can launch the test suite from outside the source directory (you will need to have the pytest package installed):
pytest gains
Owner
- Name: Wesley Beckner
- Login: wesleybeckner
- Kind: user
- Location: Seattle, WA
- Website: wesleybeckner.github.io
- Repositories: 19
- Profile: https://github.com/wesleybeckner
Data data data!
GitHub Events
Total
Last Year
Committers
Last synced: almost 3 years ago
All Time
- Total Commits: 279
- Total Committers: 15
- Avg Commits per committer: 18.6
- Development Distribution Score (DDS): 0.398
Top Committers
| Name | Commits | |
|---|---|---|
| wesleybeckner | w****r@g****m | 168 |
| arokem | a****m@g****m | 74 |
| Yaroslav Halchenko | d****n@o****m | 6 |
| Jake VanderPlas | j****p@u****u | 5 |
| Andreas Mayer | a****m@g****m | 4 |
| Jake VanderPlas | j****p@g****m | 4 |
| Ben Cipollini | b****i@u****u | 4 |
| Christopher Holdgraf | c****f@g****m | 4 |
| Greg Wilson | g****n@t****m | 3 |
| wesleybeckner | w****5@W****l | 2 |
| Andrew Nelson | a****f@g****m | 1 |
| Asier Erramuzpe | a****e@g****m | 1 |
| Dave Beck | d****b@u****u | 1 |
| Matteo Visconti di Oleggio Castello | m****c@u****m | 1 |
| Mark Mandel | m****1@u****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 3
- Total pull requests: 9
- Average time to close issues: 21 days
- Average time to close pull requests: 2 days
- Total issue authors: 2
- Total pull request authors: 3
- Average comments per issue: 2.33
- Average comments per pull request: 0.44
- Merged pull requests: 7
- Bot issues: 0
- Bot pull requests: 2
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- wesleybeckner (2)
- dacb (1)
Pull Request Authors
- wesleybeckner (6)
- dependabot[bot] (2)
- dacb (1)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- numpy *
- numpy *
- cython *
- dash ==0.21.1
- dash-core-components ==0.24.1
- dash-html-components ==0.11.0
- dash-renderer ==0.13.0
- dill *
- keras *
- matplotlib *
- numpy *
- numpydoc *
- pandas *
- salty-ilthermo *
- scikit-learn *
- sphinx_rtd_theme *
- tensorflow *
- Flask ==1.0.2
- dash ==0.21.1
- dash-core-components ==0.22.1
- dash-html-components ==0.10.1
- dash-renderer ==0.12.1
- gunicorn ==19.7.1
- matplotlib ==2.2.2
- numpy ==1.14.1
- pandas ==0.22.0
- plotly ==2.5.1