I have MarvinView Files and the appear as shown below, but I need them to be saved in a format where they are organized into a numbered grid (also shown below) so that when i import with JChem for excell they import as one molecule per cell rather than a block of many molecules in 1 cell
does MV have a feature to display the multi-component molecule in separate cells?
If the molecules in an SDFile appears in a single cell, than it means that there is only a single molecule record. So it is not about the format or the viewer; you need a tool that export each molecules to a separate record. Currently neither Marvin nor Molconvert can do that :(
are you sure that JChemExcel imports that SDF fragement/cell? So in different way of how Marvin View does it?
If it does, please use JChemExcel for defragmenting the molecule, I mean import the SDF into JChemExcel, and afterwards export it into SDF again. I am very curious about if the re-exported stuff looks in different if you open it in Marvin View again?
If the problematical file is not confidential, could you please send us for reproducing th issue?
The file can be sent dirrectly to us, not via the forum.
Akos Papp <[email protected]> and [email protected] <[email protected]>
I also have a file from an user. The file has multiple structres drawn in the chemdraw, is there a way to store them as seperate entities using chemaxon tools?
I have attached the file for reference.
Checked your file and the problem looks the same as you might have read in the current forum.
Your file contains 1 molecule with 4 different structures, it is handled as 1 composite molecule in 1 record.
I think what you should do is to try to defragment it by using API or Fragmenter.
this feature could go into Marvin View as well. Your opinion?
We try to implement this feature in one of the next upcoming releases in JChemExcel too,
Thanks Viktor, I used fragmenter via KNIME and could split my molecule.
Wondering if there is a way which can help me to directly export these molecules into a database, so that they are readily available in IJC.
We implement this defragmenting stuff in JChemExcel anyway, we try to schedule it for 5.8 JC4XL release.
Yes, IJC is good to store molecules, and the JChem Manager is also a good tool for that.
To check how your database state looks like IJC, JC4XL can be used for retireval part.