NREL / polyID
☆13Updated last month
Related projects ⓘ
Alternatives and complementary repositories for polyID
- ☆28Updated 3 months ago
- rule-based virtual polymer library generator☆25Updated 2 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆10Updated 2 months ago
- ☆15Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆29Updated last year
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆21Updated 4 months ago
- Generate 3D transition state geometries with GNNs☆12Updated 4 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 4 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆16Updated 8 months ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆11Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆18Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ☆11Updated 3 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆19Updated 2 months ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- Store your chemical data in a single file!☆12Updated 6 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated last month
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year