chembl_beaker
Molecular data processor
A wrapper around RDKit for generating and manipulating molecular structures and their related data.
RDKit wrapper
49 stars
23 watching
24 forks
Language: Python
last commit: 9 months ago
Linked from 1 awesome list
Related projects:
Repository | Description | Stars |
---|---|---|
chembl/chembl_structure_pipeline | A Python toolkit for standardizing and analyzing molecular structures in chemically relevant formats. | 197 |
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. | 70 |
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 | 476 |
acellera/moleculekit | A molecule manipulation library for drug discovery and molecular modeling | 206 |
ebjerrum/rdeditor | A GUI-based molecule editor for RDKit molecules using PySide6 | 137 |
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 | 132 |
cxhernandez/molencoder | A PyTorch-based implementation of an autoencoder for molecular data processing and encoding. | 88 |
choderalab/perses | An open-source software project exploring chemical space through advanced simulation methods and ensemble techniques. | 183 |
oddt/oddt | A comprehensive toolkit for cheminformatics and molecular modeling tasks | 424 |
digital-chemistry-laboratory/morfeus | A Python package for calculating molecular features. | 165 |
bjodah/chempy | A comprehensive Python package for chemistry calculations and properties | 560 |
booleancat/haem | A Python library for working with DNA sequences and their transformations. | 11 |