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Hi,
I'm using pyPept to build simple peptide macrocycles. I'm finding the BILN notation extremely useful for this and the pyPept interface is very straightforward to use.
Unfortunately, there se…
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`UniTensor.bond()` returns a copy of the bond, while `UniTensor.bond_()` returns a reference.
`UniTensor.bonds()` returns a reference and `UniTensor.bonds_()` does not exist.
This seems inconsisten…
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First, thank you for your excellent research.
Based on your research, I attempted to predict protein-ligand structures (a kind of binding mode analysis) using single protein:single ligand combination…
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https://www.reddit.com/r/bonds/comments/1ggfpdl/fhlb_agency_bonds_factor_changed_from_1_to_03333/
Credit…
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Following up #668, `chem_comp_atom.alt_atom_id` is part of the internal CCD, but is not used to determine bonds yet. However some (especially older) PDB entries contain those alternative atom names. F…
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**Affected version:** Release/2.1
**Steps to reproduce:**
1. With any bond (for example Single Bond Tool) click the canvas.
2. With the same bond tool (Single Bond Tool) press any atom of the pre…
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Hi, how to deal with a system containing metals？
And the protonation state of the atoms chelated with metals?
Also, how to relax water?
Thank you!
[7xrl](https://www.rcsb.org/structure/7xrl) a…
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Hi, thank you for your solid work.
I am reconstructing the code and find that function ```return_brics_res_structure``` does not works as my expectation.
For example, for the smiles 'NC(C(F)(F)F)(…
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Dear,
Is There any way to running Insty in Parallel?
Calc hydrogens bonds from trajectory is very slow.
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Heyo!
On the previous implementation of GoMartini, there was a way to obtain a non-production `.itp` file that contained the Go bonds as harmonic bonds that could be used for visualization. This fun…
Lp0lp updated
3 months ago