Medchem: Molecular filtering for drug discovery.
Project description
Medchem - Molecular filtering for drug discovery
Medchem is a Python library that proposes multiple molecular medchem filters to a wide range of use cases relevant in a drug discovery context.
Installation
micromamba install -c conda-forge medchem
# or using pip
pip install medchem
Documentation
Visit https://medchem-docs.datamol.io/.
Development lifecycle
Setup dev environment
micromamba create -n medchem -f env.yml
micromamba activate medchem
pip install --no-deps -e .
Tests
You can run tests locally with:
pytest
License
Under the Apache-2.0 license. See LICENSE.md.
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file medchem-2.0.5.tar.gz.
File metadata
- Download URL: medchem-2.0.5.tar.gz
- Upload date:
- Size: 1.3 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
2d9c7547a492ced5e2651fccc0cd206049a60acca70f2ffe1d54b2aa10cd024b
|
|
| MD5 |
070ef90bd6a6d3cde6a031db9e20ec04
|
|
| BLAKE2b-256 |
ae1efc8394ded6e25eb5556ee8f64d726e17b781264c0b35277d050f7037a6c1
|
File details
Details for the file medchem-2.0.5-py3-none-any.whl.
File metadata
- Download URL: medchem-2.0.5-py3-none-any.whl
- Upload date:
- Size: 412.5 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
ccae926f75bdb077b30d3570f8970bb4a8a4c2df88f00d6f05d6b3f76f2d39fc
|
|
| MD5 |
9b8aeefde38f85b8331c6392b585fda9
|
|
| BLAKE2b-256 |
20feabf355667214cf9ede45d89e0b06908b2c7e0d40d972cf4511129652a58b
|
