PodewitzLab / PyConSolv
☆21Updated 5 months ago
Alternatives and similar repositories for PyConSolv:
Users that are interested in PyConSolv are comparing it to the libraries listed below
- ☆26Updated last year
- ☆29Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- ☆10Updated 5 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆10Updated 4 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated 3 weeks ago
- ☆33Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 3 weeks ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆65Updated this week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated last month
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Robust Equilibration Detection☆19Updated 3 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 8 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A package for all physics based/related models☆45Updated 6 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 10 months ago