#include <Reaction.h>
Public Member Functions | |
| ChemicalReaction () | |
| ChemicalReaction (const ChemicalReaction &other) | |
| unsigned int | addReactantTemplate (ROMOL_SPTR mol) |
| Adds a new reactant template. | |
| unsigned int | addProductTemplate (ROMOL_SPTR mol) |
| Adds a new product template. | |
| std::vector < MOL_SPTR_VECT > | runReactants (const MOL_SPTR_VECT reactants) const |
| Runs the reaction on a set of reactants. | |
| MOL_SPTR_VECT::const_iterator | beginReactantTemplates () const |
| MOL_SPTR_VECT::const_iterator | endReactantTemplates () const |
| MOL_SPTR_VECT::const_iterator | beginProductTemplates () const |
| MOL_SPTR_VECT::const_iterator | endProductTemplates () const |
| unsigned int | getNumReactantTemplates () const |
| unsigned int | getNumProductTemplates () const |
| void | initReactantMatchers () |
| initializes our internal reactant-matching datastructures. | |
| bool | validate (unsigned int &numWarnings, unsigned int &numErrors, bool silent=false) const |
| validates the reactants and products to make sure the reaction seems "reasonable" | |
| bool | getImplicitPropertiesFlag () const |
| void | setImplicitPropertiesFlag (bool val) |
basic usage will be something like:
ChemicalReaction rxn;
rxn.addReactantTemplate(r1);
rxn.addReactantTemplate(r2);
rxn.addProductTemplate(p1);
rxn.initReactantMatchers();
MOL_SPTR_VECT prods;
for(MOL_SPTR_VECT::const_iterator r1It=reactantSet1.begin();
r1It!=reactantSet1.end();++r1It;){
for(MOL_SPTR_VECT::const_iterator r2It=reactantSet2.begin();
r2It!=reactantSet2.end();++r2It;){
MOL_SPTR_VECT rVect(2);
rVect[0] = *r1It;
rVect[1] = *r2It;
std::vector<MOL_SPTR_VECT> lprods;
lprods = rxn.runReactants(rVect);
for(std::vector<MOL_SPTR_VECT>::const_iterator lpIt=lprods.begin();
lpIt!=lprods.end();++lpIt){
// we know this is a single-product reaction:
prods.push_back((*lpIt)[0]);
}
}
}
Definition at line 87 of file Reaction.h.
| RDKit::ChemicalReaction::ChemicalReaction | ( | ) | [inline] |
Definition at line 89 of file Reaction.h.
| RDKit::ChemicalReaction::ChemicalReaction | ( | const ChemicalReaction & | other | ) | [inline] |
Definition at line 90 of file Reaction.h.
References df_implicitProperties, m_productTemplates, and m_reactantTemplates.
| unsigned int RDKit::ChemicalReaction::addReactantTemplate | ( | ROMOL_SPTR | mol | ) | [inline] |
Adds a new reactant template.
Definition at line 101 of file Reaction.h.
| unsigned int RDKit::ChemicalReaction::addProductTemplate | ( | ROMOL_SPTR | mol | ) | [inline] |
Adds a new product template.
Definition at line 112 of file Reaction.h.
| std::vector<MOL_SPTR_VECT> RDKit::ChemicalReaction::runReactants | ( | const MOL_SPTR_VECT | reactants | ) | const |
Runs the reaction on a set of reactants.
| reactants,: | the reactants to be used. The length of this must be equal to this->getNumReactantTemplates() |
| MOL_SPTR_VECT::const_iterator RDKit::ChemicalReaction::beginReactantTemplates | ( | ) | const [inline] |
Definition at line 132 of file Reaction.h.
| MOL_SPTR_VECT::const_iterator RDKit::ChemicalReaction::endReactantTemplates | ( | ) | const [inline] |
Definition at line 135 of file Reaction.h.
| MOL_SPTR_VECT::const_iterator RDKit::ChemicalReaction::beginProductTemplates | ( | ) | const [inline] |
Definition at line 139 of file Reaction.h.
| MOL_SPTR_VECT::const_iterator RDKit::ChemicalReaction::endProductTemplates | ( | ) | const [inline] |
Definition at line 142 of file Reaction.h.
| unsigned int RDKit::ChemicalReaction::getNumReactantTemplates | ( | ) | const [inline] |
Definition at line 145 of file Reaction.h.
| unsigned int RDKit::ChemicalReaction::getNumProductTemplates | ( | ) | const [inline] |
Definition at line 146 of file Reaction.h.
| void RDKit::ChemicalReaction::initReactantMatchers | ( | ) |
initializes our internal reactant-matching datastructures.
This must be called after adding reactants and before calling runReactants.
| bool RDKit::ChemicalReaction::validate | ( | unsigned int & | numWarnings, | |
| unsigned int & | numErrors, | |||
| bool | silent = false | |||
| ) | const |
validates the reactants and products to make sure the reaction seems "reasonable"
| numWarnings,: | used to return the number of validation warnings | |
| numErrors,: | used to return the number of validation errors | |
| silent,: | If this bool is true, no messages will be logged during the validation. By default, validation problems are reported to the warning and error logs depending on their severity. |
| bool RDKit::ChemicalReaction::getImplicitPropertiesFlag | ( | ) | const [inline] |
returns whether or not the reaction uses implicit properties on the product atoms
This toggles whether or not unspecified atomic properties in the products are considered to be implicit and should be copied from the actual reactants. This is necessary due to a semantic difference between the "reaction SMARTS" approach and the MDL RXN approach: In "reaction SMARTS", this reaction: [C:1]-[Br:2].[O-:3]>>[C:1]-[O:3].[Br-:2] applied to [CH4+]Br should yield [CH4+]O Something similar drawn in an rxn file, and applied to [CH4+]Br should yield [CH3]O. In rxn there is no charge on the product C because nothing is specified in the rxn file; in "SMARTS" the charge from the actual reactants is not *removed* because no charge is specified in the reaction.
Definition at line 190 of file Reaction.h.
| void RDKit::ChemicalReaction::setImplicitPropertiesFlag | ( | bool | val | ) | [inline] |
sets the implicit properties flag. See the documentation for getImplicitProertiesFlag() for a discussion of what this means.
Definition at line 193 of file Reaction.h.
1.5.3