PatWalters / yamcLinks
Yet another ML method comparison
☆16Updated 2 years ago
Alternatives and similar repositories for yamc
Users that are interested in yamc are comparing it to the libraries listed below
Sorting:
- ☆46Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Mordred port in cpp☆50Updated 6 months ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆44Updated 3 years ago
- faster docking☆19Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆23Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆30Updated last year
- pythonic interface to virtual screening software☆89Updated 2 years ago
- ☆34Updated 3 years ago
- Data from the COVID Moonshot project☆20Updated last year
- Deep learning for compound price prediction☆19Updated last year
- ☆76Updated 2 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Kinase-focused fragment library☆65Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year