Conformers in Instant JChem

Hello,

I am not able to use the Chemical Term conformers() being there is no structure type field in the chemical terms window. If I am wrong, please let me know how to generate conformers of respective molecules in the Instant JChem files.

 

Infact I am able to perform MMFF94 optimization and pKa. So, please let me know the chemical terms or other means to generate conformers in Instant Jchem.

 

Thanking you,

Giri

Giri

 

There are some new script examples coming through soon in the IJC documentation, which shows how to call out to an external tools - one example is all about conformer generation using CXCALC.

If you need it sooner rather than later, please say and I will send it over to your email or can attach here.

 

Cheers,

Daniel.

Hi,

We have another answer to give you which I will write here in a short while !

Cheers,

Daniel.

1) Add a chemical terms field, for example "leconformer()" Be sure to set field type "Text" and db column type "clob".

 

2) Modify the new field renderer to be "Structure renderer". For this chemical term you will see a single 3d conformer.

 

Sorry for delay,

Daniel.

Thanks this worked smoothly