molecular-descriptor

There are 4 repositories under molecular-descriptor topic.

  • WhitestoneYang/spoc

    An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.

    Language:Python8112

  • hsuhsuanhao/MARS

    MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to generate new molecules. This program is espicially useful for computer molecular design problems.

    Language:C++7203

  • mojaie/chorus

    (archived) A simple chemical structure graph modeling, drawing and analysis toolkit

    Language:Python5444

  • kuulia/BESPE-MACCS

    A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.

    Language:Python0200