Import Small Molecules

This protocol imports a set of small molecules from one or several files or from default database libraries like ECBL or ZINC.

Input

Note

All parameters include a help button that gives further information for each of them.

Import Small Molecules form 1

Import Small Molecules form 2

The result of this protocol is a SetOfSmallMolecules, in 2D or 3D conformations depending on the source and whether the user specified 3D optimization.

Import Small Molecules output

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests pwchem.tests.tests_imports.TestImportSmallMolecules