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Scindices / datamol-io--molfeat

molfeat - the hub for all your molecular featurizers

entity-graph status-active role-library lang-python method-deep-learning domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-machine-learning task-featurization ecosystem-rdkit

Updated May 27, 2025
Python

Scindices / openforcefield--openff-toolkit

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The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

status-active lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation role-toolkit scope-suite task-parameterization ecosystem-rdkit task-forcefield ecosystem-openff

Updated Jul 27, 2026
Python

Scindices / mordred-descriptor--mordred

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a molecular descriptor calculator

entity-graph role-library lang-python status-archived interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused task-featurization ecosystem-rdkit

Updated Feb 7, 2024
Python

Scindices / rdkit--mmpdb

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A package to identify matched molecular pairs and use them to predict property changes.

entity-graph status-active role-library lang-python interface-cli role-application domain-cheminformatics task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-featurization ecosystem-rdkit

Updated Jun 3, 2026
Python

Scindices / PatWalters--useful_rdkit_utils

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Some useful RDKit functions

status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-packaged-pypi scope-focused domain-drug-discovery task-featurization ecosystem-rdkit

Updated Jun 1, 2026
Jupyter Notebook

Scindices / forlilab--Meeko

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Interface for AutoDock, molecule parameterization

Updated Jul 10, 2026
Python

Scindices / datamol-io--datamol

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Molecular Processing Made Easy.

entity-graph status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization ecosystem-rdkit

Updated May 20, 2026
Python

Scindices / chembl--ChEMBL_Structure_Pipeline

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ChEMBL database structure pipelines

status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Nov 24, 2025
Python

Scindices / DrrDom--pmapper

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3D pharmacophore signatures and fingerprints

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization ecosystem-rdkit task-pharmacophore

Updated May 8, 2025
Python

Scindices / AngelRuizMoreno--ConcensusPharmacophore

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Consensus pharmacophore for Drug Design

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Aug 22, 2025
Jupyter Notebook

Scindices / durrantlab--dimorphite_dl

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Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Dec 13, 2025
Python

Scindices / mcs07--MolVS

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Molecule Validation and Standardization

role-library lang-python status-archived domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-rule-based task-ligand-prep ecosystem-rdkit

Updated Apr 16, 2020
Python

Scindices / maabuu--posebusters

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Plausibility checks for generated molecule poses.

status-active lang-python interface-cli role-application domain-cheminformatics task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex method-rule-based ecosystem-rdkit

Updated Mar 7, 2026
Python

Scindices / tlint101--pharmacophore-toolkit

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Generate Simple Pharmacophore Models with RDKit

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-packaged-pypi scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Mar 10, 2026
Jupyter Notebook

Scindices / meddwl--psearch

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3D ligand-based pharmacophore modeling

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Apr 18, 2026
Python

Scindices / rdkit--rdkit

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The official sources for the RDKit library

entity-graph status-active lang-python lang-cpp interface-cli domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery role-toolkit scope-swissknife task-featurization ecosystem-rdkit

Updated Jul 27, 2026
HTML

Scindices / chemosim-lab--ProLIF

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Interaction Fingerprints for protein-ligand complexes and more

status-active role-library lang-python domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex ecosystem-rdkit task-interaction-analysis

Updated Jul 27, 2026
Python

Scindices / bp-kelley--descriptastorus

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Descriptor computation(chemistry) and (optional) storage for machine learning

entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published scope-focused domain-drug-discovery method-machine-learning task-featurization ecosystem-rdkit

Updated Oct 26, 2024
Python

Scindices / durrantlab--gypsum_dl

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Open-source tool to generate 3D-ready small molecules for virtual screening

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Nov 18, 2025
Python

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ecosystem-rdkit

Here are 19 public repositories matching this topic...

Scindices / datamol-io--molfeat

Scindices / openforcefield--openff-toolkit

Scindices / mordred-descriptor--mordred

Scindices / rdkit--mmpdb

Scindices / PatWalters--useful_rdkit_utils

Scindices / forlilab--Meeko

Scindices / datamol-io--datamol

Scindices / chembl--ChEMBL_Structure_Pipeline

Scindices / DrrDom--pmapper

Scindices / AngelRuizMoreno--ConcensusPharmacophore

Scindices / durrantlab--dimorphite_dl

Scindices / mcs07--MolVS

Scindices / maabuu--posebusters

Scindices / tlint101--pharmacophore-toolkit

Scindices / meddwl--psearch

Scindices / rdkit--rdkit

Scindices / chemosim-lab--ProLIF

Scindices / bp-kelley--descriptastorus

Scindices / durrantlab--gypsum_dl

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