NREL / polyIDLinks
☆16Updated 4 months ago
Alternatives and similar repositories for polyID
Users that are interested in polyID are comparing it to the libraries listed below
Sorting:
- ☆34Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Twitter retrosynthesis bot☆13Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- ☆31Updated last year
- ☆17Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 4 years ago
- ☆25Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Generate images of molecules and their properties for use in presentations and reports☆43Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- 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
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 6 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- AIMNet-NSE model☆46Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- rule-based virtual polymer library generator☆46Updated 2 weeks ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year