started jchem whitout a database

I have just installed the jchem3 1 1.6 program





The IT department his working to configure a sql database





How can I started the program whitout have access to a database?





We want to read a file containing molecules and cluster the molecules





Further we want to draw molecules, convert the format of molecular files into another format and if possible calculate some simple properties or descriptors for a molecule file.

Hi Nathan,

naubry2 wrote:

I have just installed the jchem3 1 1.6 program The IT department his working to configure a sql database How can I started the program whitout have access to a database?

JChem comes with many different programs to do different jobs. These programs can be found under directory "bin" of the JChem installation. I recommend to start exploring JChem at the Users Guide:


http://www.chemaxon.com/jchem/index.html?content=doc/user width="90%" cellspacing="0" cellpadding="3" border="0" align="center"> naubry2 wrote: We want to read a file containing molecules and cluster the molecules For this you will need to run one of JKlustor's programs. See:


http://www.chemaxon.com/jchem/doc/user/JKlustor.html width="90%" cellspacing="0" cellpadding="3" border="0" align="center"> naubry2 wrote: Further we want to draw molecules, For this use program msketch.

naubry2 wrote:

convert the format of molecular files into another format

molconvert is the program for this task:


http://www.chemaxon.com/marvin/doc/user/molconvert.html width="90%" cellspacing="0" cellpadding="3" border="0" align="center"> naubry2 wrote: calculate some simple properties or descriptors for a molecule file. You can use

• cxcalc for calling Marvin calculator plugins ( http://www.chemaxon.com/marvin/doc/user/calc.html ),
• evaluate for calculating Chemical Terms expressions ( http://www.chemaxon.com/jchem/doc/user/Evaluator.html ) or
• generateMD for calculating different descriptors for screening or clustering ( http://www.chemaxon.com/jchem/doc/user/GenerateMD.html )

Best regards,


Szabolcs