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) 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
2 maintainers
Metadata
2 maintainers
Release files for rdchiral 1.1.0
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| rdchiral-1.1.0.tar.gz | 30.1 kB | Without provenance | Details for rdchiral-1.1.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| rdchiral-1.1.0-py3-none-any.whl | Python 3 | none | any | Details for rdchiral-1.1.0-py3-none-any.whl |
Total release size: 63.1 kB
Release files / rdchiral-1.1.0.tar.gz
| Download URL | rdchiral-1.1.0.tar.gz |
|---|---|
| Size | 30.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Release files / rdchiral-1.1.0-py3-none-any.whl
| Download URL | rdchiral-1.1.0-py3-none-any.whl |
|---|---|
| Size | 32.9 kB |
| Tags | Python 3 |
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Security for rdchiral 1.1.0
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