epam / epam/Indigo

Handle "out of template" atoms of molv3000 in KET-format

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#1,388 0 comments 0 reactions 1 assignee Claimed by @even1024 View on GitHub
epic: macromolecules
Dominant language
C++
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406
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134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Background**
There are cases when monomers in the molv3000 are connected to generic atoms located in atoms ctab.
This case should be handled in KET-format. (See rendered PNG-example)

**Solution**
There are two possible solutions for solve the issue

1) save these atoms into mol0 -> atoms block of KET format and address them as atom_N from connections block, where N is an atom index
2) convert the atoms into CHEM monomers
![image](https://github.com/epam/Indigo/assets/7814977/bb52bca8-cc58-417e-ba6c-7705f0f30c51)

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