Shualdon / QupKakeLinks
☆31Updated last year
Alternatives and similar repositories for QupKake
Users that are interested in QupKake are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- ☆30Updated 2 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 4 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆39Updated this week
- ☆28Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated this week
- ☆35Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆54Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Molecular Library Toolbox☆61Updated 2 weeks ago
- 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
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- 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
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆31Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆30Updated 3 weeks ago
- ☆24Updated last month
- Mordred port in cpp☆50Updated 7 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 2 weeks ago
- Accurate prediction of protein pKa with representation learning☆43Updated 7 months ago
- ☆28Updated 5 months ago