PodewitzLab / PyConSolv
☆22Updated 6 months ago
Alternatives and similar repositories for PyConSolv:
Users that are interested in PyConSolv are comparing it to the libraries listed below
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- ☆26Updated last year
- 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 2 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆29Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- ☆33Updated 7 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 5 months ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- ☆26Updated 3 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Robust Equilibration Detection☆20Updated last month
- ☆13Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 8 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆35Updated this week
- MOPAC wrapper providing the PM6-ML correction☆16Updated 3 months ago
- ☆26Updated 10 months ago