PatWalters / workshop
☆65Updated 4 years ago
Alternatives and similar repositories for workshop:
Users that are interested in workshop are comparing it to the libraries listed below
- ☆73Updated last year
- Kinase-focused fragment library☆65Updated 2 months ago
- Mordred port in cpp☆48Updated last month
- ☆78Updated 8 months ago
- Thompson Sampling☆66Updated last week
- Materials from the 2023 RDKit UGM☆34Updated last year
- BitBIRCH clustering algorithm☆65Updated 3 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- ☆56Updated 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…☆30Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- ☆45Updated 4 years ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 11 months ago
- ☆52Updated 2 months ago
- ☆34Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆30Updated 2 years ago
- ☆49Updated last month
- Visualize atom and non-atom attributions and SMILES strings☆46Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆85Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆37Updated last year
- K-means clustering☆22Updated 3 years ago