kyunghoonlee777 / pyMCDLinks
python code for Multi-Coordinate Driving (MCD) method
☆14Updated last year
Alternatives and similar repositories for pyMCD
Users that are interested in pyMCD are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- A package for all physics based/related models☆52Updated 10 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆43Updated 2 months ago
- byteff source code☆68Updated 4 months ago
- Python program for modelling and simulating polymers.☆38Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆46Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆59Updated 6 months ago
- Diffusion model for transition state prediction☆36Updated last year
- ☆31Updated 11 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 2 months ago
- AIMNet-NSE model☆43Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆18Updated 2 weeks ago
- ☆33Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- ☆59Updated 2 months ago
- Example scripts using the CSD Python API☆74Updated 3 weeks ago
- ☆50Updated 10 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 3 weeks ago