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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-07-22 23:54:58 UTC
  • mfrom: (3.1.10 intrepid)
  • Revision ID: james.westby@ubuntu.com-20080722235458-3o606czluviz4akx
Tags: 2.2.0-2
* Upload to unstable.
* debian/control: Updated descriptions.
* debian/patches/gauss_cube_format.patch: New patch, makes the 
  gaussian cube format available again.
* debian/rules (DEB_DH_MAKESHLIBS_ARGS_libopenbabel3): Removed.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Likewise.
* debian/libopenbabel3.install: Adjust formats directory to single 
  version hierarchy.

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include/inchi/ichinorm.h
 
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/*
 
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 * International Chemical Identifier (InChI)
 
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 * Version 1
 
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 * Software version 1.02-beta
 
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 * August 23, 2007
 
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 * Developed at NIST
 
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 *
 
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 * The InChI library and programs are free software developed under the
 
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 * auspices of the International Union of Pure and Applied Chemistry (IUPAC);
 
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 * you can redistribute this software and/or modify it under the terms of 
 
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 * the GNU Lesser General Public License as published by the Free Software 
 
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 * Foundation:
 
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 * http://www.opensource.org/licenses/lgpl-license.php
 
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 */
 
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#ifndef __INCHINORM_H__
 
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#define __INCHINORM_H__
 
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#include "mode.h"
 
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#include "ichi_bns.h"
 
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#ifndef INCHI_ALL_CPP
 
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#ifdef __cplusplus
 
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extern "C" {
 
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#endif
 
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#endif
 
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/* main normalization procedure */
 
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int mark_alt_bonds_and_taut_groups ( inp_ATOM *at, inp_ATOM *at_fixed_bonds_out, int num_atoms,
 
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                                     T_GROUP_INFO *t_group_info, INCHI_MODE *inpbTautFlags, INCHI_MODE *inpbTautFlagsDone );
 
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int MarkTautomerGroups( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info,
 
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                        struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD);
 
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int MarkChargeGroups ( inp_ATOM *at, int num_atoms, C_GROUP_INFO *c_group_info, T_GROUP_INFO *t_group_info,
 
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                      struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD );
 
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int MarkSaltChargeGroups ( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info,
 
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                          T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info,
 
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                          struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD );
 
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int MarkSaltChargeGroups2 ( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info,
 
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                          T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info,
 
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                          struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD );
 
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int MergeSaltTautGroups( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info,
 
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                          T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info,
 
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                          struct BalancedNetworkStructure *pBNS );
 
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int MakeIsotopicHGroup( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info,
 
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                          T_GROUP_INFO *t_group_info );
 
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int remove_terminal_HDT( int num_atoms, inp_ATOM *at );
 
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int RemoveExcessiveImplicitH( int num_atoms, int num_removed_H, inp_ATOM *at );
 
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int add_DT_to_num_H( int num_atoms, inp_ATOM *at );
 
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int MarkRingSystemsInp( inp_ATOM *at, int num_atoms, int start );
 
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int free_t_group_info( T_GROUP_INFO *t_group_info );
 
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int make_a_copy_of_t_group_info( T_GROUP_INFO *t_group_info, T_GROUP_INFO *t_group_info_orig );
 
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int set_tautomer_iso_sort_keys( T_GROUP_INFO *t_group_info );
 
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int CountTautomerGroups( sp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info );
 
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int CountTautomerGroupsInpAt( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info );
 
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int SortTautomerGroupsAndEndpoints( T_GROUP_INFO *t_group_info, int num_atoms, int num_at_tg, AT_RANK *nRank );
 
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int FillIsotopicAtLinearCT( int num_atoms, sp_ATOM* at, const AT_RANK *nAtomNumber,
 
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                            AT_ISOTOPIC *LinearCTIsotopic, int nMaxLenLinearCTIsotopic, int *pnLenLinearCTIsotopic );
 
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int FillTautLinearCT2( int num_atoms, int num_at_tg, int bIsoTaut,
 
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        const AT_RANK *nRank, const AT_RANK *nAtomNumber, const AT_RANK *nSymmRank,
 
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        const AT_RANK *nRankIso, const AT_RANK *nAtomNumberIso, const AT_RANK *nSymmRankIso,
 
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        AT_TAUTOMER   *LinearCTTautomer, int nMaxLenLinearCTTautomer, int *pnLenLinearCTTautomer,
 
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        AT_ISO_TGROUP *LinearCTIsotopicTautomer, int nMaxLenLinearCTIsotopicTautomer, int *pnLenLinearCTIsotopicTautomer,
 
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        T_GROUP_INFO *t_group_info );
 
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#ifndef INCHI_ALL_CPP
 
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#ifdef __cplusplus
 
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}
 
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#endif
 
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#endif
 
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#endif /* __INCHINORM_H__ */