mayrf / pkasolver
toolkit for prediction pKa values of small molecules via graph convolutional networks
☆51Updated last year
Related projects ⓘ
Alternatives and complementary repositories for pkasolver
- ☆71Updated last year
- Thompson Sampling☆55Updated this week
- rdkit scripts making life easier☆60Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆85Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- Kinase-focused fragment library☆64Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- ☆44Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆42Updated last year
- ☆62Updated 3 years ago
- The public versio☆36Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 6 months ago
- ☆33Updated 2 years ago
- An open library to work with pharmacophores.☆37Updated last year
- ☆33Updated 8 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆50Updated last month
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆43Updated 2 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Machine learning accelerated docking screens☆27Updated last month
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆18Updated 8 months ago
- ☆56Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year