olsenlabmit / BigSMILESLinks
An open-source effort towards accessible polymer data
☆35Updated 4 years ago
Alternatives and similar repositories for BigSMILES
Users that are interested in BigSMILES are comparing it to the libraries listed below
Sorting:
- Synthesis generative model☆46Updated 2 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- ☆31Updated 11 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Create molecular hashes☆27Updated 5 years ago
- ☆24Updated 2 weeks ago
- ☆37Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Python program for modelling and simulating polymers.☆37Updated 3 weeks ago
- ☆29Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Draw molecules with plotly!☆47Updated 3 months ago
- 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
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- Mindless molecule generator in a Python package.☆37Updated 2 weeks ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 3 years ago
- Physical validation of molecular simulations☆56Updated last week