Mengjintao / SolCurationLinks
☆9Updated 4 years ago
Alternatives and similar repositories for SolCuration
Users that are interested in SolCuration are comparing it to the libraries listed below
Sorting:
- ☆29Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A Python toolbox to work with molecular similarity☆41Updated 11 months ago
- ☆44Updated 3 years ago
- ☆34Updated 3 years ago
- ☆34Updated last year
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Mordred port in cpp☆50Updated 4 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆42Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Ligand bioactivity prediction☆58Updated 11 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
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- Synthesis generative model☆46Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆13Updated last year
- ☆27Updated last year
- ☆45Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆22Updated 2 years ago