MolAtom.setProperty()

It would be useful to have a property attribute for MolAtoms as well as for Molecules. We could use it, for example, to set the number of unshared electrons on each atom, rather than keeping a separate parallel array.

We will consider your request.

Dear Bob,


To add data to an atom we have a few possibilities:


- DataSgroup if the molecule is not modified very often and there is a need to display and save the data.


- MolAtom.setQProp if there is no need to display and save the data.


- MolAtom.setExtraLabel for String values.


Are any of these possibilities suitable?


Best regards,


Erika.

I wouldn't want to use setQProp() because I wouldn't want to mess up any searches. There doesn't appear to me to be a way to associate a DataSGroup with a particular atom in a molecule. setExtraLabel() works only if there's only one property to set (unless one resorts to a lot of String manipulations).





So I can use setExtraLabel() as a workaround, but I would rather see a setAtomProperty(String, String) method.

We have added the request to our feature request list, but we don't have capacity for this before version 5.2.


We will consider the request among the other feature requests for verson 5.3.





Best regards,


Erika.

Hi Bob,

We would like to inform you that the following methods are available to handle general atom
properties in MolAtom:

• propertySet()


• propertyKeySet()


• removeProperty(String key)


• containsPropertyKey(String key)


• propertyCount()


• getProperty(String key)


• putProperty(String key, Object value)


• clearProperties()

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/MolAtom.html

Regards,

Erika

Thanks, these methods will be helpful.

Any chance of you doing the same for MolBonds as well?

Hi Bob,

We have added the request for MolBond-properties to our feature request list.

Regards,
Erika.

Hi Bob,

The same methods will be available for the MolBond in the version 5.10.

Regards,

Mate