Pinned Repositories
SpotRM_API_examples
Some examples on how to access SpotRM Web via the API (valid account required).
aizynthfinder-deploy
modify original aizynthfinder code for end-user
bengal-ai-classifier
A simple AI classifier based on fastai, deployable as web app when used via Voila / Mybinder.org
chem-rdf-fixer
Fix for erroneous chemical reaction RDF files, as well as conversion to csv
ChemDash
Proof of Concept for web based chemistry GUI to work with small molecules
dunceoncrawl
Following "hands-on Rust, game development...." Herbert Wolverson
excercisedb
RxnTransformDescriptors
Python code for reaction transform descriptors (TDs)
Yield_curation_USPTO
short scripts to curate the somewhat messy text based yield columns in the available curated UPTSO rsmi/csv files.
DocMinus's Repositories
DocMinus/chem-rdf-fixer
Fix for erroneous chemical reaction RDF files, as well as conversion to csv
DocMinus/RxnTransformDescriptors
Python code for reaction transform descriptors (TDs)
DocMinus/excercisedb
DocMinus/Yield_curation_USPTO
short scripts to curate the somewhat messy text based yield columns in the available curated UPTSO rsmi/csv files.
DocMinus/aizynthfinder-deploy
modify original aizynthfinder code for end-user
DocMinus/bengal-ai-classifier
A simple AI classifier based on fastai, deployable as web app when used via Voila / Mybinder.org
DocMinus/ChemDash
Proof of Concept for web based chemistry GUI to work with small molecules
DocMinus/dunceoncrawl
Following "hands-on Rust, game development...." Herbert Wolverson
DocMinus/Explore-Z-Wasteland
A new doomsday survival style strategy game in prototyping stage
DocMinus/fileEncryption
A simple POC for testing encyption/decryption of files
DocMinus/flappy
DocMinus/hello-world
Hello World Git Tutorial
DocMinus/ZikaPubChem
DocMinus/ML-pKa
DocMinus/molecules-genetic-algorithm
Code in Jupyter format fromt he blog site of Esben Bjerrum.
DocMinus/MolGpKa
The graph-convolutional neural network for pka prediction
DocMinus/psi4_rdkit
Quant Chem python scripts using PSI4 and RdKit
DocMinus/slahjsrl
DocMinus/Zelda
Files for the Zelda in python tutorial