Bayer-Group / xsmiles
Visualize atom and non-atom attributions and SMILES strings
☆41Updated last year
Related projects: ⓘ
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Updated 8 months ago
- ☆70Updated last year
- ☆32Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆48Updated last year
- Thompson Sampling☆49Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 6 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆16Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆29Updated last month
- ☆33Updated 6 months ago
- Kinase-focused fragment library☆61Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- Machine learning accelerated docking screens☆25Updated 2 weeks ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆38Updated 4 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 4 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆17Updated 6 months ago
- ☆62Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆40Updated 2 weeks ago
- Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆10Updated 2 years ago
- Open-source tool for synthons-based library design.☆68Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆44Updated 3 years ago
- ☆42Updated 3 weeks ago
- ☆50Updated 2 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago