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Atakanzsn / DynaBench

Tool for MD simulation analysis and visualization
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matplotlib error #11

Closed inantu closed 5 months ago

inantu commented 5 months ago

Different structure from test, the error is below; ValueError: markevery=[30, 38, 32, 36, 28, 31, 37, 9, 11, 29] is iterable but not a valid numpy fancy index image

Atakanzsn commented 5 months ago

can you write the residue number of each chain in your complex?

inantu commented 5 months ago

Chain A = 307, chain B=36

Atakanzsn commented 5 months ago

can you check the interface_label_perc.csv file? There should be probably ligand taken as residue with residue number 38 in the chain B? Can you write the which component has residue number 38 in the chain B?

inantu commented 5 months ago

VAL "B VAL38 3 82"

Atakanzsn commented 5 months ago

Can you check your pdb from both file editor and pymol? If your B chain has 36 residues, VAL 38 does not supposed to exist.

inantu commented 5 months ago

B chain starts with HIS3 (HSD)

Atakanzsn commented 5 months ago

I just updated the package. this version of the package will not mark the residues it there is any jump in the sequence. I am labelling this issue as feature request. Jumping in the sequence will be fixed in this week