mcsorkun / Conformer-SearchLinks
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
☆12Updated 5 years ago
Alternatives and similar repositories for Conformer-Search
Users that are interested in Conformer-Search are comparing it to the libraries listed below
Sorting:
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 8 years ago
- ☆25Updated 4 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 8 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Polarisable force field for ionic liquids☆16Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago