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task-featurization

Here are 24 public repositories matching this topic...

Scindices / DrrDom--pmapper

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 / volkamerlab--kissim

Subpocket-based fingerprint for kinase pocket comparison

role-library lang-python status-archived interface-cli domain-structural-biology method-chemoinformatics entity-protein interface-api status-published status-packaged-conda scope-focused domain-drug-discovery task-binding-site entity-complex task-featurization

Updated Sep 24, 2023
Python

Scindices / LPDI-EPFL--masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

lang-python status-archived method-deep-learning role-framework domain-structural-biology entity-protein interface-api status-published scope-focused domain-drug-discovery task-binding-site entity-complex task-featurization method-geometric-learning

Updated Jun 19, 2024
Python

Scindices / mordred-descriptor--mordred

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 / ccsb-scripps--AutoGrid

status-archived lang-c interface-cli role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-docking method-physics ecosystem-autodock task-featurization

Updated Dec 7, 2024
C++

Scindices / epam--Indigo

Universal cheminformatics toolkit, utilities and database search tools

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 role-toolkit scope-swissknife task-featurization

Updated Jul 29, 2026
C++

Scindices / PatWalters--useful_rdkit_utils

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 / oddt--oddt

Open Drug Discovery Toolkit

lang-python status-archived domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery task-docking method-machine-learning entity-complex role-toolkit scope-swissknife task-featurization task-interaction-analysis

Updated Dec 13, 2022
Python

Scindices / cdk--cdk

The Chemistry Development Kit

entity-graph status-active lang-java domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published role-toolkit scope-swissknife task-featurization status-packaged-maven

Updated Jul 7, 2026
Java

Scindices / deepchem--deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Updated Jul 20, 2026
Python

Scindices / aspuru-guzik-group--selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

entity-graph 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 task-molecular-generation

Updated May 17, 2025
Python

Scindices / chemprop--chemprop

Message Passing Neural Networks for Molecule Property Prediction

entity-graph status-active lang-python interface-cli method-deep-learning role-framework domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization method-geometric-learning task-property-prediction

Updated Jul 24, 2026
Python

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 / bp-kelley--descriptastorus

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 / volkamerlab--opencadd

A Python library for structural cheminformatics

status-active lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-conda domain-drug-discovery entity-complex role-toolkit scope-swissknife task-featurization

Updated Nov 18, 2025
Python

Scindices / DeepGraphLearning--torchdrug

A powerful and flexible machine learning platform for drug discovery

entity-graph lang-python status-archived method-deep-learning role-framework domain-cheminformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi domain-drug-discovery scope-swissknife task-featurization task-molecular-generation method-geometric-learning task-property-prediction

Updated Aug 12, 2024
Python

Scindices / awslabs--dgl-lifesci

Python package for graph neural networks in chemistry and biology

entity-graph lang-python status-archived method-deep-learning role-framework domain-cheminformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-featurization method-geometric-learning task-property-prediction

Updated Nov 1, 2023
Python

Scindices / aspuru-guzik-group--stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery task-featurization task-molecular-generation

Updated Aug 13, 2024
Jupyter Notebook

Scindices / rdkit--mmpdb

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 / datamol-io--datamol

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

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