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MoleculeKit: Your favorite molecule manipulation kit
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`atomselect` doesn't recognize `numbonds` #122

Open raimis opened 1 year ago

raimis commented 1 year ago

Molecule.atomselect doesn't recognize numbonds. This is a deviation from the original VMD implementation (https://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node87.html)

from moleculekit.molecule import Molecule
mol = Molecule('3PTB')
mol.atomselect('numbonds = 2')

RuntimeError: Failed to parse selection numbonds = 2 with error Syntax error at ''numbonds''
giadefa commented 1 year ago

we should probably not have something called numbonds

On Fri, 23 Dec 2022 at 16:10, Raimondas Galvelis @.***> wrote:

Molecule.atomselect doesn't recognize numbonds. This is a deviation from the original VMD implementation ( https://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node87.html)

from moleculekit.molecule import Moleculemol = Molecule('3PTB')mol.atomselect('numbonds = 2') RuntimeError: Failed to parse selection numbonds = 2 with error Syntax error at ''numbonds''

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