kyunghoonlee777 / pyMCD
python code for Multi-Coordinate Driving (MCD) method
☆13Updated 9 months ago
Alternatives and similar repositories for pyMCD
Users that are interested in pyMCD are comparing it to the libraries listed below
Sorting:
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 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…☆23Updated last week
- Automated Transition States Builder☆11Updated last year
- ☆43Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆23Updated 7 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated 3 weeks ago
- ☆16Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- ☆46Updated 8 months ago
- ☆27Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆10Updated last year
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆32Updated 3 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆21Updated 4 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- rule-based virtual polymer library generator☆36Updated last week
- Automated calculation of cavity in molecular cages☆19Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- AIMNet-NSE model☆42Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- ☆29Updated last year
- ☆26Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- A package for all physics based/related models☆49Updated 8 months ago