Mychem  0.9.3
 All Classes Files Functions Variables Macros
property_wrapper.h
Go to the documentation of this file.
1 /***************************************************************************
2  * Copyright (C) 2009-2011 by CNRS *
3  * jerome.pansanel@iphc.cnrs.fr -- Project founder and lead developer *
4  * aureliedeluca@gmail.com -- Developer *
5  * bjoern@gruenings.eu -- Developer *
6  * *
7  * This program is free software; you can redistribute it and/or modify *
8  * it under the terms of the GNU General Public License as published by *
9  * the Free Software Foundation; either version 2 of the License, or *
10  * (at your option) any later version. *
11  * *
12  * This program is distributed in the hope that it will be useful, *
13  * but WITHOUT ANY WARRANTY; without even the implied warranty of *
14  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
15  * GNU General Public License for more details. *
16  * *
17  * You should have received a copy of the GNU General Public License *
18  * along with this program; if not, write to the *
19  * Free Software Foundation, Inc., *
20  * 51 Franklin Street, Fifth Floor, Boston, MA 02111-1301, USA. *
21  ***************************************************************************/
22 
33 #ifndef __PROPERTY_WRAPPER_H
34 #define __PROPERTY_WRAPPER_H
35 
36 #ifdef __cplusplus
37 extern "C"
38 {
39 #endif /* __cplusplus */
40 
46  double getMolWeight(const char *molecule);
47 
53  double getExactMass(const char *molecule);
54 
60  long long int getAtomCount(const char *molecule);
61 
67  long long int getHeavyAtomCount(const char *molecule);
68 
74  long long int getBondCount(const char *molecule);
75 
81  long long int getRotableBondCount(const char *molecule);
82 
88  long long int getTotalCharge(const char *molecule);
89 
95  char *getFormula(const char *molecule);
96 
102  long long int getAcceptors(const char *molecule);
103 
109  long long int getDonors(const char *molecule);
110 
116  double getPSA(const char *molecule);
117 
123  double getMR(const char *molecule);
124 
130  double getLogP(const char *molecule);
131 
137  long long int is2D(const char *molecule);
138 
144  long long int is3D(const char *molecule);
145 
151  long long int isChiral(const char *molecule);
152 
158  long long int getRingCount(const char *molecule);
159 
160 #ifdef __cplusplus
161 }
162 #endif /* __cplusplus */
163 
164 #endif /* __PROPERTY_WRAPPER_H */
165 
long long int getRotableBondCount(const char *molecule)
Returns the number of rotable bonds in a molecule.
Definition: property_wrapper.cpp:172
double getLogP(const char *molecule)
Predicts the LogP of a molecule.
Definition: property_wrapper.cpp:363
long long int getBondCount(const char *molecule)
Returns the number of bonds in a molecule.
Definition: property_wrapper.cpp:148
long long int is3D(const char *molecule)
Checks if a molecule has 3D coordinates.
Definition: property_wrapper.cpp:418
long long int getAtomCount(const char *molecule)
Returns the number of atoms in a molecule.
Definition: property_wrapper.cpp:100
long long int getTotalCharge(const char *molecule)
Returns the total charge of a molecule.
Definition: property_wrapper.cpp:196
long long int getDonors(const char *molecule)
Returns the number of hydrogen bond donors.
Definition: property_wrapper.cpp:276
double getMR(const char *molecule)
Predicts the MR (Molar Refractivity) of a molecule.
Definition: property_wrapper.cpp:335
long long int isChiral(const char *molecule)
Checks if a molecule is chiral.
Definition: property_wrapper.cpp:444
char * getFormula(const char *molecule)
Returns the formula of a molecule.
Definition: property_wrapper.cpp:220
double getExactMass(const char *molecule)
Calculates the exact mass of a molecule.
Definition: property_wrapper.cpp:76
double getMolWeight(const char *molecule)
Calculates the molecular weight of a molecule.
Definition: property_wrapper.cpp:52
long long int getHeavyAtomCount(const char *molecule)
Returns the number of heavy atoms in a molecule.
Definition: property_wrapper.cpp:124
long long int is2D(const char *molecule)
Checks if a molecule has 2D coordinates.
Definition: property_wrapper.cpp:391
long long int getRingCount(const char *molecule)
Returns the number of rings in a molecule.
Definition: property_wrapper.cpp:472
double getPSA(const char *molecule)
Predicts the TPSA (Topological Polar Surface Area) of a molecule.
Definition: property_wrapper.cpp:307
long long int getAcceptors(const char *molecule)
Returns the number of hydrogen bond acceptors.
Definition: property_wrapper.cpp:246