Package: checkmol Version: 0.5 Revision: 1 License: GPL BuildDepends: fpc Source: http://merian.pch.univie.ac.at/pch/download/chemistry/%n/%n-%v.pas Source2: http://merian.pch.univie.ac.at/pch/download/chemistry/%n/readme.txt Source-MD5: dc68df22c3bac6747b5a9e8b44aed037 Source2-MD5: 21fc900c733423efee37f6d4bfbbfba0 SourceDirectory: . # Compile Phase (NOTE: there is no configure): CompileScript: << #!/bin/sh -ev mv checkmol-%v.pas checkmol.pas fpc checkmol.pas -S2 << InstallScript: << #!/bin/sh -ev mkdir -p %i/bin/ install -c -m 755 checkmol %i/bin/ cd %i/bin ln checkmol matchmol << DocFiles: readme.txt Description: Functional group analysis of molecules DescDetail: << If invoked as "checkmol", this program reads 2D and 3D molecular structure files in various formats (Tripos Alchemy "mol", Tripos SYBYL "mol2", MDL "mol") and describes the molecule either by its functional groups or by a set of descriptors useful for database pre-screening (number of rings, sp2-hybridized carbons, aromatic bonds, etc.). If invoked as "matchmol", the program reads two individual 2D or 3D molecular structure files in various formats (see above) and checks if the first molecule (the "needle") is a substructure of the second one (the "haystack"). "Haystack" can also be a MDL SD-file (containing multiple MOL files); if invoked with "-" as file argument, both "needle" and "haystack" are read as an SD-file from standard input, assuming the first entry in the SDF to be the "needle"; output: entry number + ":F" (false) or ":T" (true) << Homepage: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html Maintainer: Karl-Michael Schindler