rowansci / rowan-pythonLinks
python API for rowan
☆12Updated last week
Alternatives and similar repositories for rowan-python
Users that are interested in rowan-python are comparing it to the libraries listed below
Sorting:
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 4 months ago
- Free Parametrization for Small Molecules☆42Updated this week
- Fast Molecular Property Prediction with mordredcommunity☆52Updated last week
- ☆35Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆31Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- ☆39Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆31Updated last year
- ☆44Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated this week
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- ☆24Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Mordred port in cpp☆50Updated 7 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated last week
- ☆55Updated last week