PatWalters / yamcLinks
Yet another ML method comparison
☆16Updated 3 years ago
Alternatives and similar repositories for yamc
Users that are interested in yamc are comparing it to the libraries listed below
Sorting:
- ☆47Updated 5 years ago
- faster docking☆19Updated 4 years ago
- ☆44Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Mordred port in cpp☆50Updated 10 months ago
- ☆24Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Data from the COVID Moonshot project☆20Updated 2 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆77Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆61Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆40Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- ☆35Updated last year
- Kinase-focused fragment library☆67Updated last month