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Property Filter (Propfilter)

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Select structures based on Maestro properties.

Filter conditions must be specified in the form “name op value”, or just name. Here, name is the name of a property or descriptor.

  • For QikProp properties/descriptors, the standard CSV-file header name may be used (i.e., #stars, #amine, #amidine, #acid, #amide, #rotor, #rctvFG, CNS, MW, dipole, SASA, FOSA, FISA, PISA, WPSA, volume, donorHB, accptHB, dip^2/V, ACxDN^.5/SA, glob, QPpolrz, QPlogPC16, QPlogPoct, QPlogPw, QPlogPo/w, QPlogS, CIQPlogS, QPlogHERG, QPPCaco, QPlogBB, QPPMDCK, QPlogKp, IP(eV), EA(eV), #metabol, QPlogKhsa, HumanOralAbsorption, PercentHumanOralAbsorption, SAfluorine, SAamideO, PSA, #NandO, RuleOfFive, #ringatoms, #in34, #in56, #noncon, #nonHatm, RuleOfThree). For a description of these properties/descriptors, please visit https://www.schrodinger.com/DocumentList.php?mID=6&sID=10&cID=5000 and click on the "Descriptors and Properties" link.
  • The internal Maestro property names may also be used, e.g., r_qp_mol_wt, or i_qp_n_stars or r_rp_d2ov.

The conditional operator op must be one of the following:

      >     >=    <   <=
      ==    !=    ~    !~

and it must be surrounded by white space. The ~ and !~ operators perform pattern matching using regular expressions. If a condition is simply name, then the named property is required to exist, but it may have any value.

Backend implementation

$SCHRODINGER/utilities/propfilter
The command line tool propfilter is used to implement this node.

Input Ports

Molecules in Maestro format

Output Ports

Subset of molecules matching filter criteria in Maestro format

Views

Std output/error of Propfilter
Std output/error of Propfilter

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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