duartegroup / cgbindLinks
metallocage construction and binding affinity calculations
☆14Updated 2 years ago
Alternatives and similar repositories for cgbind
Users that are interested in cgbind are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆17Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- fastsolv python package, website, and paper code☆32Updated 2 weeks ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Quick and dirty protonation☆16Updated 3 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆24Updated 2 months ago
- ☆30Updated last year
- AIMNet-NSE model☆45Updated last year
- ☆37Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 9 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
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 4 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- ☆11Updated 2 years ago
- ☆13Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Store your chemical data in a single file!☆12Updated 4 months ago
- ☆20Updated 2 years ago
- ☆38Updated last month
- Synthesis generative model☆47Updated 4 months ago