AustinT / mol_ga
Simple, lightweight package for genetic algorithms on molecules
☆54Updated 6 months ago
Alternatives and similar repositories for mol_ga:
Users that are interested in mol_ga are comparing it to the libraries listed below
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- Mordred port in cpp☆48Updated 2 months ago
- ☆50Updated last week
- BitBIRCH clustering algorithm☆69Updated last month
- Thompson Sampling☆66Updated 3 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- ☆85Updated last year
- ☆78Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated 3 weeks ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆73Updated last year
- The official repository of Uni-pKa☆58Updated last month
- Converts clipboard content to smiles and much more☆60Updated 11 months ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- ☆60Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated last year
- ☆45Updated 4 years ago
- ☆56Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆77Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆49Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year