Scripts developed to compute:

• the dataset based on the CHEMBL database
• 2D descriptors on fluoroquinolone
• QSAR prediction based on several machine learnings

• Python 2.7.X
  • RDKIT for python 2.7 (package python-rdkit) with rdkit-data
  • python-pip, version for python 2.7
  • pydpi (https://pypi.org/project/pydpi/), $pip install pydpi
  • scipy (https://pypi.org/project/scipy/), $pip install scipy
  • molvs (https://pypi.org/project/MolVS/), $pip install molVS
  • Pillow (https://docs.plone.org/3/en/develop/plone/images/pil.html), $pip install pillow
• open babel
• molconvert
• R > 3.5
  • ggtree (install.packages("BiocManager"); BiocManager::install("ggtree"))
  • RootsExtremaInflections
  • factoextra
  • phangorn
  • ape

• add dataset in the github repertory
• add a python3.7 version for webserver

• 4-23-20: upload scripts on github and reorganize