convert molecules to their ECFP4 fingerprint using rdkit
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Updated
Mar 16, 2017 - Python
convert molecules to their ECFP4 fingerprint using rdkit
Tools for Processing Results from CellPainting Assay
hacked code to bicluster molecules using rdkit and scikitlearn
Analyzing Cell Painting results with Dask and Pandas - not yet ready for use by others
Molecule Design using Monte Carlo Tree Search with Neural Rollout
"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.
Align two, potentially different, molecules based on partial matches of substructures in UCSF Chimera
docker-compose + Django + RDKit database cartridge + PostgreSQL
Test task for the position of data analyst in the BIOCAD Corporation
Molecule Validation and Standardization
Protein target prediction using random forests and reliability-density neighbourhood analysis
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
DECL-Gen is a toolkit for DNA encoded library to provide the ability to create combinatorial libraries *in situ* and to easily evaluate next generation sequencing results comming from library enrichments.
A 3D conformational based molecular descriptor set for use in QSPR and Machine Learning.
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