schrodinger / gpusimilarity
A Cuda/Thrust implementation of fingerprint similarity searching
☆105Updated last year
Alternatives and similar repositories for gpusimilarity:
Users that are interested in gpusimilarity are comparing it to the libraries listed below
- MoleculeKit: Your favorite molecule manipulation kit☆217Updated 2 weeks ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Simple package for fast molecular similarity searches☆126Updated 2 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- A Python library for structural cheminformatics☆98Updated last week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆149Updated 6 months ago
- OpenMM plugin to define forces with neural networks☆194Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆185Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆180Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆162Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Molecular bloom filter tool☆116Updated 3 weeks ago
- psi4+RDKit☆101Updated 2 years ago
- Graph neural network for predicting NMR chemical shifts☆49Updated 2 years ago
- Δ-QML for medicinal chemistry☆98Updated last year
- An interoperable Python framework for biomolecular simulation.☆108Updated last month
- ☆71Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆138Updated last year
- DeepSMILES - A variant of SMILES for use in machine-learning☆137Updated 3 years ago
- Molecule Validation and Standardization☆170Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆173Updated 8 months ago
- Web Interface for ChEMBL @ EMBL-EBI☆50Updated 3 years ago
- Python for chemoinformatics☆110Updated 4 years ago
- active learning for accelerated high-throughput virtual screening☆181Updated 10 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆165Updated last year