volkamerlab / maxsmi
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
☆32Updated last year
Alternatives and similar repositories for maxsmi:
Users that are interested in maxsmi are comparing it to the libraries listed below
- ☆56Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- ☆70Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆45Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 weeks ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- ☆56Updated last year
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- ☆28Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆52Updated 4 months ago
- The official repository of Uni-pKa☆44Updated 3 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- Thompson Sampling