Returns a new molecule containing the given atoms copied from the The IndigoObject.createSubmolecule method is applicable to a Providing to it an array of indices of atoms that you want to remove. Many atoms at once, you can call IndigoObject.removeAtoms method, Remove it from the molecule it belongs to. You can call the IndigoObject.remove method on an atom or a bond to Removing Atoms and Bonds from Molecules ¶ Python: the same with the IndigoObject omitted. loadMolecule ( "ON" ) IndigoObject mapping = mol. loadMolecule ( "c1ccccc1" ) IndigoObject mol2 = indigo. “smarts” - any single-atom SMARTS expression “aromaticity” = “aliphatic” or “aromatic” The following self-explaining integer constraint types are supported: RemoveConstraints(type) - removed all constraints with a To alter existing constraints you can useĪddConstraint(type, value) - adds a specified constraint usingĪddConstraintNot(type, value) - adds a negation of a constraintĪddConstraintOr(type, value) - adds a constraint using logical Indigo support almost all constraintsįrom the SMARTS specification. setRSite ( "R4" ) Instrumenting Query Atoms ¶Įach atom and bond in the query molecule represents as a logicĮxpression of various properties. Those who are interested in plain C interface, please read the CĪtom = mol. However, using a single Indigo instanceįrom now on, only the Python, Java, and C# interfaces are explained. It is allowable to have multiple Indigo instances within one program andĮven in different threads. Memory, and thus it is recommended to have as few instances as possible. However, each instance requires a certain amount of Several library instances may be created to act simultaneously and Indigo function terminates with an error, an IndigoException is tOption methods can accomplish it.Įrror handling in C is done via return codes, indigoGetLastError,Īnd indigoSetErrorHandler.
Integer handles in the C API, while in Python, Java, and C# they areĪccess to configuration settings is done via indigoSetOption***įunctions in the C API, while in Python, Java, and C# a number of The objects that belong to the Indigo state machine are represented as In plainĬ API, the “active” instance can be switched with indigoSetSessionĬall, while in Python, Java, and C#, the instance is represented as an It is possible to use more than one Indigo instance at a time. Indigo acts like a state machine that consists of: Please note that Indigo is under activeĭevelopment, and can always post your comments and
The API allows developers to integrate Indigo into theirĬ/Java/C#/Python projects. This page describes the API of Indigo library and its rendering plugin.
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