whoyouwith91 / solvation_energy_predictionLinks
This repo contains the codes to run solvation free energy prediction.
☆11Updated 3 years ago
Alternatives and similar repositories for solvation_energy_prediction
Users that are interested in solvation_energy_prediction are comparing it to the libraries listed below
Sorting:
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆47Updated 5 years ago
- Mordred port in cpp☆50Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆32Updated 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.☆57Updated 7 months ago
- ☆35Updated last year
- ☆24Updated 2 weeks ago
- ☆40Updated 3 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆25Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- ☆31Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆45Updated 9 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 11 months ago
- 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 5 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆18Updated last year
- ☆77Updated 2 years ago
- ☆58Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week