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epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Support monomer to molecule connections type #1928

Closed rrodionov91 closed 1 month ago

rrodionov91 commented 2 months ago

Background Currently connections between monomers and molecules are not supported.

Solution It needs to support it for ket and mol v3000 formats.

Proposed changes for ket:

// Connection
{
    "connectionType": "single",
    "endpoint1": {
        "monomerId": "monomer14",
        "attachmentPointId": "R3"
    },
    "endpoint2": {
        "moleculeId": "mol1",
        "atomId": "2"
    }
},
AlexeyGirin commented 1 month ago

Verified. image