PatWalters / workshopLinks
☆64Updated 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.☆81Updated 7 months ago
- Kinase-focused fragment library☆65Updated last month
- ☆76Updated 2 years ago
- rdkit scripts making life easier☆70Updated 4 months ago
- Mordred port in cpp☆50Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Thompson Sampling☆74Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- ☆34Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆84Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆46Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 6 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Experiments for the method comparison paper.☆32Updated 2 weeks ago
- ☆53Updated 5 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆34Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated 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.☆50Updated 5 months ago