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To increase the max_rotatable_bonds? #32
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However, that's not going to be useful. mmpdb is designed for small molecules, not peptides - your system is too large. mmpdb generates roughly Furthermore, if those are labeled as chiral structures then the up-enumeration process will generate My initial and had-wavy thought is that peptides are so simple (assuming you have "normal" linear peptides) that you want to skip the atomic-level matching that mmpdb does and do your matching in sequence space, with pre-computed fragmentations for the You'll still have a combinatorial problem, but you can work entirely on linear strings, rather than going through molecular graph canonicalization. |
Thank you for the quick reply and for the time to write a really good explanation. My dataset is composed by linear peptides, some of them includes protecting groups outside the natural peptides classification. My purpose is to do the fragmentation to construct a SAR Matrix. I am new to the concept of matching in sequence space, is it related to fragmentate the peptide in subunits of aminoacids? |
I would like to do fragmentation on a dataset with 145 peptides. When I tried with mmpdb it says "too many rotatable bonds". Is there any way to increase the number of max rotatable bonds permited?
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