ifyoungnet / ChemDes
An integrated web-based platform for molecular descriptor and fingerprint computation
☆11Updated 8 years ago
Alternatives and similar repositories for ChemDes:
Users that are interested in ChemDes are comparing it to the libraries listed below
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆13Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 3 years ago
- ☆12Updated 6 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 4 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 11 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆9Updated 3 years ago
- ☆13Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆18Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- ☆36Updated last year
- 3D diverse conformers generation using rdkit☆23Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- ☆17Updated last year
- cime public repository☆33Updated 2 years ago
- ☆25Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆20Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- ☆13Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆25Updated 9 months ago