olsenlabmit / BigSMILES
An open-source effort towards accessible polymer data
☆32Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for BigSMILES
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago
- ☆29Updated last year
- rule-based virtual polymer library generator☆25Updated last month
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 10 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆31Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆35Updated last year
- Chemistry-related Python utilities used in the RXN universe☆21Updated 3 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 2 months ago
- ☆28Updated 3 months ago
- Python program for modelling and simulating polymers.☆27Updated last month
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated 7 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- ☆25Updated 3 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆13Updated 6 months ago
- ☆19Updated 3 weeks ago
- Create molecular hashes☆27Updated 5 years ago
- Computational Chemistry☆20Updated 3 weeks ago
- Python script to lookup pKa values☆23Updated 3 weeks ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated 3 weeks ago
- Synthesis generative model☆35Updated last year
- Prediction molecular structure from NMR spectra☆16Updated 7 months ago
- A Python toolbox to work with molecular similarity☆32Updated 2 months ago
- ☆12Updated last year
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆12Updated 2 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆18Updated 3 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago