Property Filter (Propfilter)

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.