rdkit / benchmarking_platform
☆26Updated last year
Related projects: ⓘ
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆78Updated 3 years ago
- pythonic interface to virtual screening software☆84Updated last year
- ☆70Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Kinase-focused fragment library☆61Updated last month
- ☆55Updated last year
- ☆44Updated 3 years ago
- Thompson Sampling☆49Updated 2 months ago
- Practical Cheminformatics Blog Posts☆52Updated 3 weeks ago
- ☆93Updated 3 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- Open-source tool for synthons-based library design.☆68Updated last year
- The graph-convolutional neural network for pka prediction☆61Updated 8 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆75Updated 3 years ago
- ☆62Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- Code for training machine learning model for reaction condition prediction☆36Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆105Updated last year
- QSAR platform for molecular property prediction with 2D and 3D models☆53Updated last month
- ☆24Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆28Updated 6 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆20Updated 6 years ago
- ☆18Updated last year
- Benchmark set for relative free energy calculations.☆91Updated 3 months ago
- Simple, lightweight package for genetic algorithms on molecules☆41Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆40Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year