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nanxstats / Rcpi

💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery
https://nanx.me/Rcpi/
Artistic License 2.0
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extractDrugVABC(molecules, silent = TRUE) getting errors #13

Open garimaloh opened 3 years ago

garimaloh commented 3 years ago

I want to calculate volume of molecules . Its not working. and giving NA values for all.

I am trying to get molecular volume. But I am getting all values as NA from your package.Is there any way to fix it?

biomedR/Rcpi

mols <- parse.smiles(pep[1:30,SMILES]) dat = extrDrugVABC(mols)

head(dat)

head(dat) VABC NC@@(C)C(=O)NC@@(C)C(=O)NC@@(C)C(=O)NC@@(CC(=O)N)C(=O)NC@@(CCC(=O)N)C(=O)NC@@(CCSC)C(=O)NC@@(CCCNC(=N)N)C(=O)O NA NC@@(C)C(=O)NC@@(C)C(=O)NC@@(CC(=O)O)C(=O)NC@@(CC(=O)O)C(=O)NC@@(C@(O)C)C(=O)NC@@(CC(=CN2)C1=C2C=CC=C1)C(=O)NC@@(CCC(=O)O)C(=O)N1C@@(CCC1)C(=O)NC@@(Cc1ccccc1)C(=O)NC@@(C)C(=O)NC@@(CO)C(=O)NCC(=O)NC@@(CCCCN)C(=O)O NA NC@@(C)C(=O)NC@@(C)C(=O)NC@@(Cc1ccccc1)C(=O)NCC(=O)NC@@(CCC(=O)N)C(=O)NCC(=O)NC@@(CO)C(=O)NCC(=O)N1C@@(CCC1)C(=O)NC@@(C@(CC)C)C(=O)NC@@(CCSC)C(=O)NC@@(CC(C)C)C(=O)NC@@(CC(=O)O)C(=O)NC@@(CCC(=O)O)C(=O)NC@@(C(C)C)C(=O)NC@@(CCC(=O)N)C(=O)NC@@(CS)C(=O)NC@@(C@(O)C)C(=O)NCC(=O)NC@@(C@(O)C)C(=O)NC@@(CCC(=O)O)C(=O)NC@@(C)C(=O)NC@@(CO)C(=O)NC@@(CC(C)C)C(=O)NC@@(C)C(=O)NC@@(CC(=O)O)C(=O)NC@@(CS)C(=O)NC@@(CCCCN)C(=O)O NA NC@@(C)C(=O)NC@@(C)C(=O)NC@@(Cc1ccccc1)C(=O)NC@@(C@(O)C)C(=O)NC@@(CCC(=O)O)C(=O)NC@@(CS)C(=O)NC@@(CS)C(=O)NC@@(CCC(=O)N)C(=O)NC@@(C)C(=O)NC@@(C)C(=O)NC@@(CC(=O)O)C(=O)NC@@(CCCCN)C(=O)O NA NC@@(C)C(=O)NC@@(C)C(=O)NC@@(Cc1ccccc1)C(=O)NC@@(C@(O)C)C(=O)NC@@(CCC(=O)O)C(=O)NC@@(CS)C(=O)NC@@(CS)C(=O)NC@@(CCC(=O)N)C(=O)NC@@(C)C(=O)NC@@(C)C(=O)NC@@(CC(=O)O)C(=O)NC@@(CCCCN)C(=O)NC@@(C)C(=O)NC@@(C)C(=O)NC@@(CS)C(=O)NC@@(CC(C)C)C(=O)NC@@(CC(C)C)C(=O)N1C@@(CCC1)C(=O)NC@@(CCCCN)C(=O)O NA NC@@(C)C(=O)NC@@(C)C(=O)NC@@(C@(CC)C)C(=O)NC@@(CCC(=O)N)C(=O)NC@@(C)C(=O)NC@@(CC(C)C)C(=O)NC@@(CCCNC(=N)N)C(=O)O NA