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MOLecular Structure GENeration with MOLGEN, new features and future developments
 Fresenius J. Anal. Chem
, 1997
"... MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and ex ..."
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MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and extensions. 1 Introduction MOLGEN [17] is a generator for molecular graphs (=connectivity isomers or constitutional formulae) allowing to generate all isomers that correspond to a given molecular formula and (optional) further conditions like prescribed and forbidden substructures, ring sizes etc. The input consists of ffl the empirical formula, together with ffl an optional list of macroatoms, which means prescribed substructures that must not overlap, ffl an optional goodlist, that consists of prescribed substructures which may overlap, ffl an optional badlist, containing forbidden substructures, ffl an optional interval for the minimal and maximal size of rings, ffl an optional num...
Molecules in Silico: A Graph Description of Chemical Reactions. Adv. Quantum Chem
"... A general mathematical description — mostly in terms of graph theory — is given for reactions of organic chemistry. The corresponding computer program MOLGEN–QSPR 1, given a set of starting materials and a set of reaction schemes, generates all products that can result from starting materials (and i ..."
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Cited by 2 (2 self)
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A general mathematical description — mostly in terms of graph theory — is given for reactions of organic chemistry. The corresponding computer program MOLGEN–QSPR 1, given a set of starting materials and a set of reaction schemes, generates all products that can result from starting materials (and intermediates) interacting according to the specified reactions. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail. 1
Discrete Mathematics for Combinatorial Chemistry
, 1998
"... The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry. ..."
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The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry.
Mathematics for Combinatorial Chemistry
"... Some of the mathematical methods will be described which are implemented in the software package MOLCOMB 1 that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do screening according to geometric substructures. 1 Combinatorial Chemistry To begin with, we c ..."
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Some of the mathematical methods will be described which are implemented in the software package MOLCOMB 1 that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do screening according to geometric substructures. 1 Combinatorial Chemistry To begin with, we consider the examples described in the prominent papers [1] and [2] on combinatorial chemistry. The authors introduce particular combinatorial libraries obtained by starting from the central molecules Cl Cl Cl Cl O O O O O Cl Cl Cl Cl O O O O Cl Cl O Cl O O i.e. they start from cubane, xanthene, benzene triacid chlorine as central molecules to which they attach amino acids according to the reaction scheme that describes the reaction between the active sites 1 MOLCOMB is the outcome of a research project supported by the federal ministery for technology, under contract 03 KE7BA 14 C 3 2 1 Cl O of the central molecule and the active parts of the aminoacids in question: C O 1 2 3 4 5 C...