MaginnGroup / SP_ML_CC
GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
☆11Updated 5 months ago
Alternatives and similar repositories for SP_ML_CC:
Users that are interested in SP_ML_CC are comparing it to the libraries listed below
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- Polarisable force field for ionic liquids☆12Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 7 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated 10 months ago
- ☆18Updated last month
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆13Updated 4 years ago
- ☆28Updated 5 months ago
- pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆12Updated 6 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆16Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- ☆39Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆20Updated 3 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- ☆61Updated last month
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- rule-based virtual polymer library generator☆27Updated this week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆25Updated 6 months ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆43Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆22Updated 2 years ago
- ☆58Updated this week
- ☆44Updated 4 months ago