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 10 months ago
- ☆77Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated this week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆89Updated last year
- Thompson Sampling☆78Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- ☆65Updated 4 years ago
- ☆35Updated last year
- An open library to work with pharmacophores.☆47Updated 2 years ago
- rdkit scripts making life easier☆75Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆55Updated last month
- ☆50Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆44Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- Mordred port in cpp☆50Updated 8 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Kinase-focused fragment library☆66Updated last week
- The public versio☆67Updated 2 years ago
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- ☆58Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 2 weeks ago