JacksonBurns / fastpropLinks
Fast Molecular Property Prediction with mordredcommunity
☆56Updated last week
Alternatives and similar repositories for fastprop
Users that are interested in fastprop are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆50Updated 9 months ago
- ☆35Updated last year
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- A fragment-based molecular assembly toolkit☆43Updated 3 weeks ago
- ☆31Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Machine learning accelerated docking screens☆67Updated 11 months ago
- ☆34Updated last year
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆37Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Molecular Library Toolbox☆62Updated 2 weeks ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- The official repository of Uni-pKa☆89Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago