Acellera / moleculekit
MoleculeKit: Your favorite molecule manipulation kit
☆198Updated last week
Related projects: ⓘ
- Interaction Fingerprints for protein-ligand complexes and more☆355Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆177Updated last year
- HTMD: Programming Environment for Molecular Discovery☆255Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆198Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆163Updated 2 years ago
- OpenMM plugin to define forces with neural networks☆179Updated 3 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, com…☆166Updated this week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆137Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆258Updated 7 months ago
- Interactive molecule viewer for 2D structures☆207Updated 8 months ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆141Updated 6 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆249Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆146Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆144Updated last month
- Python for chemoinformatics☆106Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆159Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆210Updated 5 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆185Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆204Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆173Updated last month
- Scoring of shape and ESP similarity with RDKit☆205Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆141Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆309Updated this week
- Experiments with expanded ensembles to explore chemical space☆179Updated 9 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆153Updated 3 years ago
- Plausibility checks for generated molecule poses.☆211Updated last month
- Interfacing RDKit and AutoDock☆189Updated this week
- ChEMBL database structure pipelines☆186Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆105Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆152Updated last month