Vincent F. Scalfani's repositories
CSN_tutorial
Jupyter Notebook Tutorials for Creating Chemical Space Networks
ai4chem_course
copy of EPFL CH-457 "AI for chemistry"
MATLAB-cheminformatics
A collection of MATLAB live scripts useful for compiling chemical data and literature.
python-novice-gapminder
Plotting and Programming in Python
PythonDataScienceHandbook
Python Data Science Handbook: full text in Jupyter Notebooks
rdkit_draw2DG
A basic command line interface that uses RDKit to draw molecules from input SMILES.
teletype_mols
A collection of scripts and references for printing molecules as ascii characters
AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
asciiMol
Curses based ASCII molecule viewer for linux terminals.
bodr
Blue Obelisk Data Repository - your one stop place of element and isotope data.
CEX
Archive of Dave Weininger's CEX (Chemical EXchange)
dissecting_hype
Code to accompany my blog post "Dissecting the Hype With Cheminformatics"
jupyter-book
Create beautiful, publication-quality books and documents from computational content.
LillyMol
LillyMol Public Code
LillyMol_6_cmake
Fork of the official LillyMol, but builds on Ubuntu systems with cmake.
markup_demo
Materials for demonstrating Markdown and reStructuredText basics
matlab-novice-inflammation
Programming with MATLAB
molhash
Create molecular hashes
partialsmiles
A validating SMILES parser, with support for incomplete SMILES
PubChemPy
Python wrapper for the PubChem PUG REST API.
rdkit_bib
rdkit bibliography - references from the code and docs.
rdkit_bookmarks
A place for saving some random RDKit code.
rst_layouts
Repository for testing the creation of flyers, handouts, and posters written in reStructuredText
shell-novice
The Unix Shell
UGM_2020
Materials from the (virtual) 2020 RDKit UGM
yaz
Z39.50 toolkit for C