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molecular-data-structure

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hsuhsuanhao / MARS

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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 genera…

molecular-design molecular-descriptor molecular-design-tool molecular-data-structure
  • Updated Jun 15, 2021
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