Bayer-Group / xsmiles
Visualize atom and non-atom attributions and SMILES strings
☆42Updated last year
Related projects ⓘ
Alternatives and complementary repositories for xsmiles
- Thompson Sampling☆55Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- ☆71Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆51Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆23Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆15Updated 2 years ago
- ☆33Updated 8 months ago
- ☆44Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆33Updated last month
- 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
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆29Updated 10 months ago
- Automate MD associated calculations☆35Updated this week
- ☆33Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- ☆53Updated last year
- ☆62Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 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
- The public versio☆36Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Kinase-focused fragment library☆64Updated last week
- 3D ligand-based pharmacophore modeling☆46Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 6 months ago