swansonk14 / chemfuncLinks
Useful functions for working with small molecules
☆55Updated 2 months ago
Alternatives and similar repositories for chemfunc
Users that are interested in chemfunc are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- ☆93Updated 2 years ago
- ☆31Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 8 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Python for chemoinformatics☆52Updated 6 years ago
- Machine learning accelerated docking screens☆65Updated 10 months ago
- ☆76Updated 3 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- The official repository of Uni-pKa☆84Updated 7 months ago
- ☆29Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ☆45Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 weeks ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Fast and accurate molecular docking with an AI pose scoring function