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Open Babel version: 3.1.1
Operating system and version: MacOS Ventura 13.6
Expected Behavior
As per obabel -Hcml
"In the absence of hydrogenCount and any explicit hydrogen on
an atom, implicit hydrogen is assumed to be present appropriate
to the radical or spinMultiplicity attributes on the atom or
its normal valency if they are not present."
If atoms in a cml file have explicit hydrogens, further implicit hydrogens should not be added. So, for the following, as a cml file ch2.txt
obabel ch2.cml -ocan should produce [CH2]
Actual Behavior
Extra implicit hydrogens are added, obabel ch2.cml -ocan results in C - that is, methane.
Steps to Reproduce
Using attached ch2.txt (cml file with txt file type to be uploaded) ch2.txt obabel -icml ch2.txt -ocan
The text was updated successfully, but these errors were encountered:
Agreed, [CH2] stays CH2 e.g., in CDK Depict and is not methane represented as C; with one explicit hydrogen [H]C, or C[H], nor depicted with two explicit hydrogens, [H]C[H]. This equally is reflected in openbabel reports:
$ obabel -:"[CH2]" -oreport
FILENAME:
FORMULA: CH2
MASS: 14.0266
EXACT MASS: 14.0156501
INTERATOMIC DISTANCES
C 1
-----------
C 1 0.0000
ATOMIC CHARGES
C 1 0.0000000000
BOND ANGLES
TORSION ANGLES
1 molecule converted
vs, for instance
$ obabel -:"C[H]" -oreport
FILENAME:
FORMULA: CH4
MASS: 16.0425
EXACT MASS: 16.0313001
TOTAL SPIN: 2
INTERATOMIC DISTANCES
C 1 H 2
----------------------
C 1 0.0000
H 2 0.0000 0.0000
ATOMIC CHARGES
C 1 -0.0309297904
H 2 0.0309297904
BOND ANGLES
TORSION ANGLES
1 molecule converted
Environment Information
Open Babel version: 3.1.1
Operating system and version: MacOS Ventura 13.6
Expected Behavior
As per
obabel -Hcml
"In the absence of hydrogenCount and any explicit hydrogen on
an atom, implicit hydrogen is assumed to be present appropriate
to the radical or spinMultiplicity attributes on the atom or
its normal valency if they are not present."
If atoms in a cml file have explicit hydrogens, further implicit hydrogens should not be added. So, for the following, as a cml file
ch2.txt
obabel ch2.cml -ocan
should produce [CH2]Actual Behavior
Extra implicit hydrogens are added,
obabel ch2.cml -ocan
results in C - that is, methane.Steps to Reproduce
Using attached ch2.txt (cml file with txt file type to be uploaded)
ch2.txt
obabel -icml ch2.txt -ocan
The text was updated successfully, but these errors were encountered: