Conserve charges and molecule name after using reactor

Hi,

I implemented a protocol (see attachment( that reads molecules in mol2 format and performs chemical reactions., so I get the 3D structure of the products. Everything is ok but after the Reactor component I lose the charges and the name of each molecule. I used Gasteiger to add charges (but I guess there is a way using cheamxon components to do it?) but I can not recover the name of the initial molecule.

Is it possible to maintain the initial charges and molecule name?

 

Thanks

 

Hi,

 

Charges:

The reactor component should not change the charges - unless it is specified so in the reaction itself.

Are you sure you have the charges before the Reactor component ? Does it happen also when you are not importing from a mol2 file ?

If you are sure the loss of charges occurs in the Reactor, could you send us the reaction file and an example reactant for analysis ? (If confidential you can find a support e-mail address at the top of the page.)

 

Molecule names:

Currently the Reactor component does not preserve the input data fields, but we are planning to add this functionality.

In case of multiple reactants a conflict may arise (both reactants having the same field), but we will provide some options what should happen in this case.

We have increased the priority of this task and will be present in the next release of the component collection.

As a temporary workaround you may try using Synthesis Code generation to preserve the information. (input property SYNTHESIS_CODE will be part of the output property of the same name)

 

Best regards,

Szilard

Szilard wrote:

Hi,   Charges: The reactor component should not change the charges - unless it is specified so in the reaction itself. Are you sure you have the charges before the Reactor component ? Does it happen also when you are not importing from a mol2 file ? If you are sure the loss of charges occurs in the Reactor, could you send us the reaction file and an example reactant for analysis ? (If confidential you can find a support e-mail address at the top of the page.)   Molecule names: Currently the Reactor component does not preserve the input data fields, but we are planning to add this functionality. In case of multiple reactants a conflict may arise (both reactants having the same field), but we will provide some options what should happen in this case. We have increased the priority of this task and will be present in the next release of the component collection. As a temporary workaround you may try using Synthesis Code generation to preserve the information. (input property SYNTHESIS_CODE will be part of the output property of the same name)   Best regards, Szilard

Thanks for the answer, please notify us when you update the code and the name of the molecule can be present after reactor

Hi,

Component collection 1.6.1 has been released with the improvement.

Best regards,

 

Szilard