https://github.com/gfrogat/qsar-pipeline
Distributed computation of molecular descriptors for QSAR modelling.
https://github.com/gfrogat/qsar-pipeline
distributed python ray rdkit
Last synced: 11 months ago
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Distributed computation of molecular descriptors for QSAR modelling.
- Host: GitHub
- URL: https://github.com/gfrogat/qsar-pipeline
- Owner: gfrogat
- License: mit
- Created: 2021-10-07T12:33:19.000Z (over 4 years ago)
- Default Branch: main
- Last Pushed: 2021-10-07T12:53:54.000Z (over 4 years ago)
- Last Synced: 2025-07-23T02:54:02.978Z (11 months ago)
- Topics: distributed, python, ray, rdkit
- Language: Python
- Homepage:
- Size: 85.9 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# QSAR Pipeline
QSAR Pipeline is an attempt to provide a fast and reproducible pipeline for
preprocessing and computing molecular descriptors for QSAR modelling.
Molecular descriptors are computed via [RDKit](https://github.com/rdkit/rdkit)
and [Mordred](https://github.com/mordred-descriptor/mordred).
This library was developed for my own needs, documentation is therefore lacking.
If you have any questions or problems using it feel free to reach out and open an
[issue](https://github.com/gfrogat/qsar-pipeline/issues).
## Setup
Install the dependencies via [`conda`](https://docs.conda.io/en/latest/):
```bash
# Option 1: create environment by hand
conda create -n "qsar-pipeline" -c conda-forge python=3.8 rdkit=2021.03.4 openbabel=3.1.1
# Activate environment
conda activate qsar-pipeline
```
then install `qsar_pipeline` via [poetry](https://python-poetry.org/).
```bash
poetry install
```
## Usage
Usage examples can be found in the [`examples`](./examples) folder.