PodewitzLab / PyConSolvLinks
☆24Updated 2 months ago
Alternatives and similar repositories for PyConSolv
Users that are interested in PyConSolv are comparing it to the libraries listed below
Sorting:
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- fastsolv python package, website, and paper code☆32Updated 2 weeks ago
- ☆17Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆30Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Store your chemical data in a single file!☆12Updated 4 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- ☆28Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆11Updated 5 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆35Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated last week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆31Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago