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Search results for fingerprint cheminformatics

cheminformatics x

11 search results found

Rdkit ⭐ 2,323

The official sources for the RDKit library

Interaction Fingerprints for protein-ligand complexes and more

Smiles Transformer ⭐ 154

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

3D molecular fingerprints

Gpusimilarity ⭐ 85

A Cuda/Thrust implementation of fingerprint similarity searching

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

E3fp Paper ⭐ 9

3D molecular fingerprints (E3FP) paper repo

An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.

ligand-based virtual screening with consensus queries

Gson Cheminformatics ⭐ 6

Repository for notebooks shared with students during the lessons of graduate school Orléans numeric cheminformatics.

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

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