rdkit / UGM_2022Links
Materials from the 2022 UGM
☆46Updated 3 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:
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Mordred port in cpp☆50Updated 10 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆66Updated 4 years ago
- Kinase-focused fragment library☆67Updated last month
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- ☆31Updated 2 years ago
- ☆91Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆77Updated 2 years ago
- ☆47Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- ☆52Updated 3 months ago
- Thompson Sampling☆78Updated 7 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆83Updated 3 weeks ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆61Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- Experiments for the method comparison paper.☆35Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- ☆35Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year