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Constrained conformer generation (version 1.1.4+galaxy0)

Input file:

Input file in SDF format

SDF reference file:

ABCD

Reference molecule index:

Index of the reference molecule index in the file, if not the first

Number of conformers:

Number of conformers to generate, if None then input structures are assumed to already be 3D')

Core substructure:

If not specified - guessed using MCS

What this tool does

This tool generates constrained conformers for a set of input molecules, using the chemistry toolkit RDKit.

Input

- Molecules in SDF format

- Reference molecule in SDF format.

Output

SD-file containing generated conformers.