PatWalters / workshopLinks
☆65Updated 4 years ago
Alternatives and similar repositories for workshop
Users that are interested in workshop are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Kinase-focused fragment library☆66Updated last week
- ☆35Updated last year
- ☆77Updated 2 years ago
- An open library to work with pharmacophores.☆47Updated 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
- ☆47Updated 5 years ago
- Mordred port in cpp☆50Updated 8 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- rdkit scripts making life easier☆75Updated last week
- Thompson Sampling☆78Updated 6 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆55Updated last month
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆89Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Experiments for the method comparison paper.☆35Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- 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
- Computational Chemistry Workflows☆56Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- ☆98Updated 8 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago