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NodeNode / Manipulator

Fragments from Molecules

Schrödinger Library Enumeration Fragments
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This script will break up a set of input molecules into fragments based on some simple rules, similar to those described in the original RECAP paper.

1. Never cut a hydrogen-connecting bond.
2. Never cut a bond connecting a ring-carbon and a hetero atom (optional).
3. Never cut ring bonds.
4. Refuse a fragment if it is in the SMARTS file specified by -smarts.
5. Refuse a fragment if the number of open bonds exceeds the specified limit.
6. Refuse a fragment if the number of atoms is less than -number. 

Backend implementation

fragment_molecule.py
The script fragment_molecule.py is used to implement this node.

Node details

Input ports
  1. Type: Table
    Molecules in Maestro format
    Input data table containing molecules in Maestro format
Output ports
  1. Type: Table
    Molecules in Maestro format
    Molecules in Maestro format

Extension

The Fragments from Molecules node is part of this extension:

  1. Go to item

Related workflows & nodes

    1. Go to item
    2. Go to item
    3. Go to item
    4. Go to item

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