ChEMBL_Structure_Pipeline
Molecular analyzer
A Python toolkit for standardizing and analyzing molecular structures in chemically relevant formats.
ChEMBL database structure pipelines
197 stars
15 watching
38 forks
Language: Python
last commit: about 1 year ago
Linked from 1 awesome list
hsiaoyi0504/awesome-cheminformaticsRelated projects:
| Repository | Description | Stars |
|---|---|---|
| chembl/chembl_beaker | A wrapper around RDKit for generating and manipulating molecular structures and their related data. | 49 |
 hachmannlab/chemml | A machine learning and informatics program suite for analyzing, mining, and modeling chemical and materials data. | 163 |
 boscoh/pdbremix | Analyzes protein structures and simulations | 62 |
 mcs07/molvs | Tool for validating and standardizing chemical structures to improve data quality and facilitate comparisons. | 163 |
 cclib/cclib | A Python library for parsing and analyzing output files from computational chemistry packages | 339 |
 cthoyt/chembl-downloader | A tool for accessing and processing ChEMBL data in a reproducible way. | 70 |
 girke-lab/chemminetools | An open-source web framework for analyzing small molecules | 36 |
 bcbio/bcbio-nextgen | A high-level configuration file drives parallel variant calling and analysis on sequencing data. | 995 |
 alchemistry/alchemlyb | A Python library providing tools for analyzing data from molecular dynamics simulations | 200 |
 lukasturcani/stk | A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |
 catalyst-team/neuro | A 3D brain segmentation pipeline using Python and the Catalyst framework. | 19 |
 bjodah/chempy | A comprehensive Python package for chemistry calculations and properties | 560 |
 acellera/moleculekit | A molecule manipulation library for drug discovery and molecular modeling | 206 |
 bjpop/rubra | A bioinformatics pipeline system that supports running workflow stages on a distributed compute cluster. | 38 |
 theochem/iodata | A Python library for reading, writing, and converting various computational chemistry file formats. | 134 |