MaginnGroup / SP_ML_CCLinks
GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
☆12Updated 11 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
Sorting:
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated this week
- ☆23Updated 3 months ago
- ☆30Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- ☆24Updated 8 months ago
- rule-based virtual polymer library generator☆38Updated last week
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 9 months ago
- ☆12Updated 4 years ago
- ☆17Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Molecular machine learning toolkit☆27Updated 3 years 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
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- AIMNet-NSE model☆43Updated last year
- ☆15Updated last month
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- ☆46Updated 2 years ago
- ☆17Updated 4 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 2 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 4 months ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 4 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated 2 months ago