Substructure Filtering

This Assessment examines whether File 1 contains "same" compounds with File 2 or not.

Step 1.
Please, Upload files* in either ".sdf", or ".mol" format.
Compounds file 1:
Compounds file 2:

*Warning:
Uploaded filename should not contain any special character i.e. @%$_^.-~
Files are temporary saved on the server and deleted after processing.
Maximum allowed upload size is 10MB (~2000 compounds).

An sdf Sample file Dataset with 1459 molecules which are commercial fragments extracted by FDA approved drugs. This fragments have been taken from ChemInformatic Tools and Databases

An sdf Sample file that contains 5 common unwanted fragments with undesired functional properties is also available to users.
1. c1ccc2c(c1)OCO2 - benzo-dioxane.
2. c1(c(ccs1)C(=O)C)N - 2-amino-3-carbonyl thiophene.
3. c1cc(c(cc1)O)O - catechol.
4. s1c(ncc1)N - aminothiazole.
5. S1C(=S)NC(=O)C1 - rhodanine.


Final Step.

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