rdkit / UGM_2023Links
Materials from the 2023 RDKit UGM
☆34Updated last year
Alternatives and similar repositories for UGM_2023
Users that are interested in UGM_2023 are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆55Updated 2 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆77Updated 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
- ☆35Updated last year
- ☆52Updated 3 months ago
- ☆91Updated last year
- Thompson Sampling☆78Updated 7 months ago
- Mordred port in cpp☆50Updated 9 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Kinase-focused fragment library☆67Updated last month
- ☆66Updated 4 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Materials from the 2022 UGM☆46Updated 3 years ago
- rdkit scripts making life easier☆76Updated this week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Experiments for the method comparison paper.☆35Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆37Updated last year
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year