Bcut Descriptors: (char, pol, H-bon ,Disp)

Dear,





I need to compute the bcut descriptor for the compounds represented by smiles:





Compound 1:


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SMILES: [Sb](=O)(O)(O)c1cccc(c1)C=CC(=O)O


Molecular Weight 319.0


Molecular Formula C9H9O5Sb


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Compound 2:


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SMILES: C1(=O)NC(=O)N(C=C1C)C2OC(CO)C(N=N=N)C2


Molecular Weight 267.0


Molecular Formula C10H13N5O4


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I would like BCUT values (eigenvalues) using this following combination of


(charge-BCUTs, polarizability-BCUTs, H-bond-BCUTS and dispersion Bcuts ).





I mean the atomic properties on the diagonals of four ‘classes’ of Burden matrices: atomiccharges, polarizabilities, H-bond donor- and acceptor-abilities corresponding to the electrostatic, dispersion and H-bonding modes of bimolecular interaction.





Thank you very any help.





F.

Hi,





these BCUT values can be computed by the generatemd program, you may wish to look at the documentation at http://www.chemaxon.com/jchem/doc/user/GenerateMD.html and specifically http://www.chemaxon.com/jchem/doc/user/GenerateMD.html#BCUT.





Examples about the usage of the program are also given: http://www.chemaxon.com/jchem/doc/user/GenerateMD.html#examples.





Dispersion BCUTs are not yet available, but all other you mention in your post are computed.





I hope this helps. Please get back to the forum in case you need further assistance.





Regards,


Miklos

Hello,





thanks for the help.





It works using





generatemd c molecules/file.smiles -k BCUT -c config/bcut-charge.xml -D -g -v -o CHarge.txt


generatemd c molecules/file.smiles -k BCUT -c config/bcut-polarizability.xml -D -g -v -o Polarization.txt


generatemd c molecules/file.smiles -k BCUT -c config/bcut-hbond.xml -D -g -v -o Hbond.txt








But when a tested over a file with more than 2000 compounds, the software is not enabling Bcut for all.





Any help to generate Bcut for a file with more than 40,000 compounds ?





Thanks.





F.

That must be a license problem. Did you receive and install your license keys at all?


M.