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problems about calculate compound properties [message #346] Thu, 10 May 2018 04:40 Go to next message
zhangyu is currently offline  zhangyu
Messages: 5
Registered: April 2018
Junior Member
Dear Thomas,

My version is 4.7.2-64 bits for windows.I would like to calculate compound properties, such as Solubility parameter, Toxicity and drug scores.

The target chemical structure needs to be entered before these work starts, but I have not found the input chemical structure area. what should I do?I will be grateful for your help.


kind regards,
Zhangyu
Re: problems about calculate compound properties [message #347 is a reply to message #346] Thu, 10 May 2018 12:15 Go to previous message
thomas is currently offline  thomas
Messages: 164
Registered: June 2014
Senior Member
Dear ZhangYu,

if what you need is to draw a structure (or write/paste a name) and then to predict these druglikeness properties for this one structure, then the easiest solution for you would be to download and use the Osiris Property Explorer from this page:
http://www.openmolecules.org/propertyexplorer/applet.html

If you need to predict properties for thousands of structures or need to do any other kind of cheminformatics analysis or data visualization, then DataWarrior would be the netter tool, because the Property Explorer just does this one thing.

Of course, you can achieve your task with DataWarrior as well. However, it needs more steps:
->File->New... opens a dialog to create a new file
->Add Column adds a new column for chemical structures
press 'OK' close the dialog
double click the structure field, draw a new structure and press 'OK'
you may close the form view by clicking the 'x' button in its title row
->Chemistry->From Chemical Structure->Calculate Properties...
select the properties and press 'OK'

Best wishes,

Thomas
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