NREL / polyIDLinks
☆16Updated last month
Alternatives and similar repositories for polyID
Users that are interested in polyID are comparing it to the libraries listed below
Sorting:
- ☆35Updated 4 months ago
- 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
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆17Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Twitter retrosynthesis bot☆13Updated 3 years ago
- ☆31Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- rule-based virtual polymer library generator☆47Updated 2 months 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
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated 3 weeks ago
- AIMNet-NSE model☆46Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year