GitHub topics: molecular-descriptor
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: Python - Size: 2.68 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
WhitestoneYang/spoc
An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.
Language: Python - Size: 26.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 2
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++ - Size: 46.9 KB - Last synced at: 11 months ago - Pushed at: almost 4 years ago - Stars: 7 - Forks: 3
mojaie/chorus 📦
(archived) A simple chemical structure graph modeling, drawing and analysis toolkit
Language: Python - Size: 418 KB - Last synced at: 28 days ago - Pushed at: over 4 years ago - Stars: 5 - Forks: 4
