NREL / polyID
☆15Updated last week
Alternatives and similar repositories for polyID:
Users that are interested in polyID are comparing it to the libraries listed below
- ☆29Updated 9 months ago
- rule-based virtual polymer library generator☆36Updated this week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 10 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- ☆17Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆22Updated 7 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 8 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- ☆14Updated 5 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- 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
- AIMNet-NSE model☆42Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 9 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Store your chemical data in a single file!☆12Updated this week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆32Updated 8 months ago
- ☆17Updated 4 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated 9 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆26Updated last year