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patty.h - Programmable atom typer. |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_PATTY_H |
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#define OB_PATTY_H |
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namespace OpenBabel |
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{ |
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#define PT_CATION 1 |
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#define PT_ANION 2 |
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#define PT_ACCEPTOR 3 |
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#define PT_POLAR 4 |
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#define PT_DONOR 5 |
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#define PT_HYDROPHOBIC 6 |
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#define PT_OTHER 7 |
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#define PT_METAL 8 |
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// class introduction in patty.cpp |
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class OBAPI patty |
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{ |
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std::vector<OBSmartsPattern*> _sp; |
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std::vector<std::string> smarts; |
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std::vector<std::string> typ; |
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bool debug; |
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public : |
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patty() |
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{ |
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debug = false; |
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} |
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patty(char *s) |
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{ |
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debug = false; |
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read_rules(std::string(s)); |
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} |
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patty(const std::string &s) |
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{ |
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debug = false; |
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read_rules(s); |
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} |
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~patty() |
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{ |
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std::vector<OBSmartsPattern*>::iterator i; |
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for (i = _sp.begin();i != _sp.end();i++) |
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delete *i; |
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} |
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void debug_on() |
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{ |
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debug = true; |
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} |
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void debug_off() |
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{ |
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debug = false; |
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} |
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void read_rules(const std::string &infile); |
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void assign_rules(std::vector<std::string> &rules); |
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void assign_types(OBMol &mol,std::vector<std::string> &atm_typ); |
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void assign_types(OBMol &mol,std::vector<int> &atm_typ); |
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int type_to_int(const std::string &type, bool failOnUndefined= false); |
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int Istype(const std::string &type);//!< return atom type index, 0 otherwise |
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}; |
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} // end namespace OpenBabel |
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#endif // OB_PATTY_H |
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//! \file patty.h |
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//! \brief Programmable atom typer. (abbreviated P.At.Ty.) |
