Bene94 / SMILES2PropertiesTransformerLinks
A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
☆23Updated 9 months ago
Alternatives and similar repositories for SMILES2PropertiesTransformer
Users that are interested in SMILES2PropertiesTransformer are comparing it to the libraries listed below
Sorting:
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆30Updated 10 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- rule-based virtual polymer library generator☆37Updated last week
- ☆13Updated 3 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 2 months ago
- ☆24Updated 8 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆16Updated last month
- ☆20Updated 4 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…☆23Updated last month
- ☆13Updated last year
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆41Updated last month
- ☆29Updated last year
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆25Updated last week
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated 11 months ago
- ☆17Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- ☆23Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 11 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 weeks ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- ☆11Updated last year
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- AIMNet-NSE model☆43Updated last year