Hi,
I have a list of small molecules in a .sdf file, which I am able to read into DiscoveryStudio using a perl script. I want to generate all possible stereoisomers of each molecule. I can do this manually by first selecting an atom and on the menu, click on Chemistry->Stereochemistry->Invert Center. This has to be done on all atoms which are sites for stereoisomers. Note that there can also be ring atoms which are not classified as "chiral", that can give rise to stereoisomers.
Now, I want to do this for a large number of molecules and thus, am trying to do this using a perl script. In the API, I found an Invert() function that can invert the chirality of the molecule at a specified atom position and acts on Mdm:![Big Grin]()
ocument object. I'm unable to see how I can use this function on each atom of the molecule to generate stereoisomers as it acts on Mdm:![Big Grin]()
ocument object and not on Mdm::Atom or Mdm::Molecule. Yet, in the documentation of this function it is mentioned that "Invert inverts the chirality of the selected atoms (Mdm::Atom), bonds (Mdm::Bond), or molecules (Mdm::Molecule)". So it looks like it is possible.
Can someone shed light on how to achieve what I'm trying to ?
Thanks very much,
Prabhu
I have a list of small molecules in a .sdf file, which I am able to read into DiscoveryStudio using a perl script. I want to generate all possible stereoisomers of each molecule. I can do this manually by first selecting an atom and on the menu, click on Chemistry->Stereochemistry->Invert Center. This has to be done on all atoms which are sites for stereoisomers. Note that there can also be ring atoms which are not classified as "chiral", that can give rise to stereoisomers.
Now, I want to do this for a large number of molecules and thus, am trying to do this using a perl script. In the API, I found an Invert() function that can invert the chirality of the molecule at a specified atom position and acts on Mdm:
Can someone shed light on how to achieve what I'm trying to ?
Thanks very much,
Prabhu
