If I am interested in a subset of a .molt file, is it possible to filter the .molt file? Or would you recommend filtering the .sdf file, then generating a subset .molt file from the filtered .sdf file?

[Andrew Orry]

Q. If I am interested in a subset of a .molt file, is it possible to filter the .molt file? Or would you recommend filtering the .sdf file, then generating a subset .molt file from the filtered .sdf file?

A.

Filtering is best done with the original .sdf file using the pipe scripts provided in the ICM distribution see: https://molsoft.com/man/pipe.html

For example:

cat file.sdf | molfilter.icm "MolWeight(mol) < 500" | mol2sdf.icm > file_MW500.sdf

You can then convert the filtered .sdf to a .molt file.

[Andrew Orry]

Just to clarify:

The filtering example above applies to 3D conformer molts (e.g., those generated by  _ginger or _confGen output).
2D molts can be filtered using Molcart functionality instead.