FlorianSong / BagPypeLinks
Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc
☆19Updated last year
Alternatives and similar repositories for BagPype
Users that are interested in BagPype are comparing it to the libraries listed below
Sorting:
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆40Updated 2 years ago
- Molecular Set Representation Learning☆48Updated this week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Mordred port in cpp☆49Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 3 months ago
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆69Updated 3 weeks ago
- ☆33Updated 2 months ago
- ☆16Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility