https://github.com/chengfengke/rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
Science Score: 23.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
○codemeta.json file
-
○.zenodo.json file
-
✓DOI references
Found 1 DOI reference(s) in README -
✓Academic publication links
Links to: acs.org -
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (6.2%) to scientific vocabulary
Last synced: 10 months ago
·
JSON representation
Repository
Wrapper for RDKit's RunReactants to improve stereochemistry handling
Basic Info
- Host: GitHub
- Owner: chengfengke
- License: mit
- Default Branch: master
- Size: 4.5 MB
Statistics
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Fork of connorcoley/rdchiral
Created over 2 years ago
· Last pushed almost 3 years ago
https://github.com/chengfengke/rdchiral/blob/master/
[](https://badge.fury.io/py/rdchiral) # rdchiral Wrapper for RDKit's RunReactants to improve stereochemistry handling ## Requirements * RDKit (version >= 2019) * Python (version >= 3.5) ## Installation To install RDChiral run ```pip install rdchiral``` To get the most recent version reflected by this git repo, install with ```pip install -e "git://github.com/connorcoley/rdchiral.git#egg=rdchiral"``` ## Fast C++ version (rdchiral_cpp) A fast C++ implementation ([rdchiral_cpp](https://gitlab.com/ljn917/rdchiral_cpp)) is available as a drop-in replacement. It provides ~10x speedup. To install from anaconda, run ```conda install -c conda-forge -c ljn917 rdchiral_cpp``` ## Documentation See ```rdchiral/main.py``` for a brief description of expected behavior and a few basic examples of how to use the wrapper. See ```rdchiral/test/test_rdchiral.py``` for a small set of test cases described [here](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00286)