chembl_beaker

Molecular data processor

A wrapper around RDKit for generating and manipulating molecular structures and their related data.

RDKit wrapper

GitHub

49 stars
23 watching
24 forks
Language: Python
last commit: 8 months ago
Linked from 1 awesome list


Backlinks from these awesome lists:

Related projects:

Repository Description Stars
chembl/chembl_structure_pipeline A Python toolkit for standardizing and analyzing molecular structures in chemically relevant formats. 193
drorlab/atom3d Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data 303
cthoyt/chembl-downloader A tool for accessing and processing ChEMBL data in a reproducible way. 69
hachmannlab/chemml A machine learning and informatics program suite for analyzing, mining, and modeling chemical and materials data. 163
datamol-io/datamol A Python library for manipulating molecules 469
acellera/moleculekit A molecule manipulation library for drug discovery and molecular modeling 203
ebjerrum/rdeditor A GUI-based molecule editor for RDKit molecules using PySide6 134
tridentbio/trident-chemwidgets A set of interactive Jupyter widgets for visualizing and analyzing molecular data 30
patwalters/rd_filters Applies functional group and property filters to compounds using ChEMBL and RDKit databases 130
cxhernandez/molencoder A PyTorch-based implementation of an autoencoder for molecular data processing and encoding. 86
choderalab/perses An open-source project that uses simulation methods to explore chemical and mutational space for molecular design. 181
oddt/oddt A comprehensive toolkit for cheminformatics and molecular modeling, providing tools for docking, scoring, screening, and more. 419
digital-chemistry-laboratory/morfeus A Python package for calculating molecular features. 164
bjodah/chempy A comprehensive Python package for chemistry calculations and properties 557
booleancat/haem A Python library for working with DNA sequences and their transformations. 11