rdkit / UGM_2022Links
Materials from the 2022 UGM
☆44Updated 2 years ago
Alternatives and similar repositories for UGM_2022
Users that are interested in UGM_2022 are comparing it to the libraries listed below
Sorting:
- Materials from the 2023 RDKit UGM☆34Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆64Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆76Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Ligand bioactivity prediction☆58Updated last year
- Mordred port in cpp☆49Updated 5 months ago
- ☆46Updated 4 years ago
- ☆82Updated 11 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 3 weeks ago
- rdkit scripts making life easier☆70Updated 3 months ago
- Thompson Sampling☆71Updated 3 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆90Updated last year
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- ☆56Updated 2 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago