RDCode: AtomTyper.h Source File

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# AtomTyper.h

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    00001 //
    00002 //  Copyright (C) 2004-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 #ifndef _RD_UFFATOMTYPER_H__
    00007 #define _RD_UFFATOMTYPER_H__
    00008
    00009 #include <vector>
    00010 #include <string>
    00011
    00012 namespace ForceFields {
    00013   namespace UFF {
    00014     class AtomicParams;
    00015   }
    00016 }
    00017 namespace RDKit {
    00018   class ROMol;
    00019   class Atom;
    00020
    00021   namespace UFF {
    00022     typedef std::vector<const ForceFields::UFF::AtomicParams *> AtomicParamVect;
    00023
    00024     AtomicParamVect getAtomTypes(const ROMol &mol,const std::string &paramData="");
    00025
    00026     namespace Tools {
    00027       // these functions are primarily exposed so they can be tested.
    00028       void addAtomChargeFlags(const Atom *atom,std::string &atomKey,
    00029                               bool tolerateChargeMismatch=true);
    00030       std::string getAtomLabel(const Atom *atom);
    00031     }
    00032
    00033   }
    00034 }
    00035
    00036
    00037 #endif