choderalab / pinotLinks
Probabilistic Inference for NOvel Therapeutics
☆15Updated 3 years ago
Alternatives and similar repositories for pinot
Users that are interested in pinot are comparing it to the libraries listed below
Sorting:
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Tautomer ratios in solution☆27Updated 4 years ago
- ☆31Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- ☆38Updated 2 years ago
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Endstate corrections from MM to QML potential☆14Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- faster docking☆19Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- ☆24Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆13Updated 6 years ago
- ☆29Updated 2 weeks ago
- Synthetic Bayesian Classification☆48Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago