olsenlabmit / BigSMILESLinks
An open-source effort towards accessible polymer data
☆33Updated 4 years ago
Alternatives and similar repositories for BigSMILES
Users that are interested in BigSMILES are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆29Updated 10 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- ☆24Updated 7 months ago
- rule-based virtual polymer library generator☆36Updated this week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 10 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆32Updated 9 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Python script to lookup pKa values☆26Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- ☆29Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- ☆15Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- ☆48Updated 9 months ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago