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DocKDE avatar DocKDE commented on August 22, 2024 1

I swear this issue was real... I just ran my code again and it ran through without issue.
Sorry for bothering you about this, I think I should maybe stop for today.

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douweschulte avatar douweschulte commented on August 22, 2024

I do not remember coding anything anywhere that would prevent B factors or occupancies to be 0.00. I ran some tests and you can totally use atom.set_b_factor() and atom.set_occupancy() to set those properties to 0.0. And the following very minimal PDB file was parsed and saved successfully:

ATOM      2  CA  HIS A 465      34.226 -11.294   7.140  1.00  0.00           C  
ATOM      3  C   HIS A 465      33.549 -10.658   8.347  1.00  0.01           C  
ATOM      8  CD2 HIS A 465      35.297  -8.322   5.762  0.00 49.56           C  
ATOM      8  CD2 HIS A 465      35.297  -8.322   5.762  0.01 49.56           C  

If you have any error messages you could share with me I will dive into it, but otherwise I do not see any problem. Besides that the B factor column is 'misused' quite often for other things then the b factor, so the library should totally support any logical numerical value.

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