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:
- Mordred port in cpp☆49Updated 3 months ago
- Thompson Sampling☆67Updated 3 weeks ago
- ☆74Updated 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 3 months ago
- ☆53Updated 3 months ago
- Kinase-focused fragment library☆65Updated this week
- Experiments for the method comparison paper.☆28Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆45Updated 4 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆56Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- ☆19Updated 2 years ago
- ☆34Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆30Updated 2 years ago
- ☆24Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- ☆65Updated last year
- ☆89Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- BitBIRCH clustering algorithm☆76Updated last week