search

ELELAB / mutatex

scripts and facilities for in-silico mutagenesis with FoldX
GNU General Public License v3.0
51 stars 8 forks source link

unexpected output in csv from `ddg2excel` with multimer mode #161

Closed mtiberti closed 1 year ago

mtiberti commented 1 year ago

It doesn't seem to play nicely with multimer mode. If I have a multimer mode run, if I run:

ddg2excel -p model42_AB_model0_checked.pdb -l mutation_list.txt -d results/interface_ddgs/final_averages/A-B/ -F csv  -q poslist.txt

the resulting csv file is misformatted:

C,A,135_CB135,0.0,0.0,0.0,0.0,0.0,0.00013,0.00585,0.00848,0.0,4e-05,7e-05,0.0,0.00877,-0.02328,-0.00161,0.0034,0.00361,-0.03525,-0.03318,0.0,0.00832,0.04248,0.00344
Q,A,136_QB136,0.24166,0.24552,0.23456,0.24352,0.23948,0.25476,0.13664,0.16,0.22706,0.2327,0.23769,-0.01095,-0.25945,0.2212,0.0,0.2794,0.36029,-0.05681,-0.02822,0.28101,0.4313,-0.67574,0.4086
L,A,137_LB137,-0.04376,0.17167,0.06417,0.00039,0.03108,0.08785,0.14151,-0.03876,0.06468,0.20705,0.03163,0.09654,0.09549,0.09373,0.14591,0.54111,0.06217,0.03005,-0.05131,0.03769,0.60454,0.01578,1.10366
A,A,138_AB138,-6e-05,0.0,-0.00913,8e-05,0.00416,0.00462,5e-05,0.00256,-0.05842,-0.02317,0.00066,-8e-05,6e-05,-1e-05,0.00223,0.06139,0.07487,-0.04217,-0.09313,0.00045,0.1071,0.03646,0.24151