PatWalters / dissecting_hype
Code to accompany my blog post "Dissecting the Hype With Cheminformatics"
☆11Updated 5 years ago
Alternatives and similar repositories for dissecting_hype:
Users that are interested in dissecting_hype are comparing it to the libraries listed below
- ☆31Updated 6 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 3 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 6 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆11Updated 6 years ago
- ☆10Updated last year
- ☆13Updated 5 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 9 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆20Updated 7 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- 2018 RDKit UGM☆14Updated 6 years ago
- Faster, more accurate and entirely open source method for predicting contacts in proteins☆12Updated 6 years ago
- Code used in the manuscript for De Novo Design of Bioactive Protein Switches☆16Updated 5 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆14Updated 10 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆16Updated last year
- Web cards/apps describing peptides☆28Updated last year
- A Python wrapper for the Chemistry Development Kit (CDK)☆32Updated 5 years ago
- ☆21Updated 4 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆29Updated 5 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- ☆28Updated 11 months ago
- a protein descriptor for site prediction☆16Updated 5 years ago
- pdbx is a parser module in python for structures of the protein data bank in the mmcif format☆26Updated 8 months ago
- Information sharing portal about nCov/SARS/MERS for drug discovery☆38Updated 6 months ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated last year
- Deep convolutional networks for fold recognition☆22Updated 5 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- ☆28Updated 2 years ago