Accelrys 2000 & JME Editor compatibility

Dear Sir/madam,





We are a new small biotech company and we are trying to establish an internal structure serachable database. We were seraching through the net and came across your website which may be able to hep.





When we create a smile string in Accelrys 2000 it is slightly different to the smile string generated by the JME editor (2003). As we are trying to create a structure serachable database this would not work as the strings would not match when a strucure or a substructure is drawn.





We would be grateful if you could help us determine a way in which we can generate the same smile string from Acclrys to be used in the JME editor.





If you require any further information please feel free to e-mail me.





I thank you for your time and I look forward to your speedy response.





Kindest Regards





Mike Jones (PhD)

masterchief wrote:

When we create a smile string in Accelrys 2000 it is slightly different to the smile string generated by the JME editor (2003). As we are trying to create a structure serachable database this would not work as the strings would not match when a strucure or a substructure is drawn.

I do not know the searching methodology of Accelrys 2000, but different smiles representation should not affect search behaviour. At least it is the case for our database products, JChem Base and JChem Cartridge.

masterchief wrote:

We would be grateful if you could help us determine a way in which we can generate the same smile string from Acclrys to be used in the JME editor.

This could be useful to decide molecule equality, but again, it should not affect substructure or exact structure searching. Sometimes unique smiles or InChI strings are used to generate unambiguous representation of molecules, and our program suites (both Marvin and JChem) can generate these. Let us know if you would like this.





You may want to consider using our Structure drawing applet, Marvin, and/or the above mentioned database products instead of the alternative products you mention.





Best regards,


Szabolcs