hutchisonlab / QupKakeLinks
Machine Learning model for molecular micro-pKa prediction
☆43Updated last year
Alternatives and similar repositories for QupKake
Users that are interested in QupKake are comparing it to the libraries listed below
Sorting:
- 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
- Mordred port in cpp☆50Updated 7 months 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
- ☆30Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆53Updated 4 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
- ☆31Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆35Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- ☆67Updated 2 years ago
- ☆24Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Thompson Sampling☆76Updated 5 months ago
- ☆44Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- ☆28Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated last month
- ☆76Updated 2 years ago
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆24Updated last week