NREL / polyIDLinks
☆15Updated 3 months ago
Alternatives and similar repositories for polyID
Users that are interested in polyID are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆32Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆17Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆31Updated last year
- Generate 3D transition state geometries with GNNs☆15Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- AIMNet-NSE model☆45Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- rule-based virtual polymer library generator☆46Updated last week
- Synthetic Bayesian Classification☆46Updated 4 years ago
- ☆12Updated 6 years ago
- fastsolv python package, website, and paper code☆34Updated 3 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package