Adding new Calculators to JChem4XL

User 7b0ee04e66

09-06-2010 12:43:05


We have created our own calculator (own implementation of TPSA) which we can use in Marvin Sketch, with some help from Zsolt.

We can also use it in command line with cxcalc and evaluate

C:\Program Files (x86)\ChemAxon\JChem\bin>cxcalc.bat tpsa "NCCCO"
id      tpsa
1       46.25

C:\Program Files (x86)\ChemAxon\JChem\bin>evaluate.bat -e "tpsa()" "NCCCO"

What is the best way to make this calculator and other new ones available in JChem4XL as a Chemical Term ? Is it currently possible ?



ChemAxon 0e37943a96

09-06-2010 16:52:40

Hi Catherine,

I will consult this with Zsolt, and let you know. I believe currently it is not possible, but we will figure out how to do it.

Best regards,