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MoleculeContainsQ
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MoleculeContainsQ

[Experimental]

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MoleculeContainsQ[molecule,patt]

returns True if patt is a substructure of molecule, and False otherwise.

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represents an operator form of MoleculeContainsQ that can be applied to a molecule.

Details and Options

  • patt should be one of the following forms:
  • MoleculePattern[…]a valid molecule pattern
    Atom[…]a pattern for a single atom
    Bond[{a1,a2}]a bond between atoms with specified patterns

Examples

Basic Examples  (4)Summary of the most common use cases

Test for the presence of oxygen atoms:

In[1]:=1
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https://wolfram.com/xid/0g31ks9rn1slleybn-ljpibz
Out[1]=1

Check for sulfur atoms:

In[2]:=2
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https://wolfram.com/xid/0g31ks9rn1slleybn-5cliaz
Out[2]=2

Select molecules with a carboxylic acid group:

In[1]:=1
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https://wolfram.com/xid/0g31ks9rn1slleybn-t0ot09
Out[1]=1

Test for the presence of carbon-sulfur bonds in a molecule:

In[1]:=1
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https://wolfram.com/xid/0g31ks9rn1slleybn-s3w1zd
Out[1]=1

The bond order can be specified or not:

In[2]:=2
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https://wolfram.com/xid/0g31ks9rn1slleybn-0rloly
Out[2]=2
In[3]:=3
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https://wolfram.com/xid/0g31ks9rn1slleybn-qrbaw5
Out[3]=3

Test if a molecule has rings:

In[1]:=1
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https://wolfram.com/xid/0g31ks9rn1slleybn-ua4sue
Out[1]=1
Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.
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Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

Text

Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

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Wolfram Research (2019), MoleculeContainsQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

CMS

Wolfram Language. 2019. "MoleculeContainsQ." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

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Wolfram Language. 2019. "MoleculeContainsQ." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeContainsQ.html.

APA

Wolfram Language. (2019). MoleculeContainsQ. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeContainsQ.html

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Wolfram Language. (2019). MoleculeContainsQ. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeContainsQ.html

BibTeX

@misc{reference.wolfram_2025_moleculecontainsq, author="Wolfram Research", title="{MoleculeContainsQ}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}", note=[Accessed: 06-June-2025 ]}

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@misc{reference.wolfram_2025_moleculecontainsq, author="Wolfram Research", title="{MoleculeContainsQ}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}", note=[Accessed: 06-June-2025 ]}

BibLaTeX

@online{reference.wolfram_2025_moleculecontainsq, organization={Wolfram Research}, title={MoleculeContainsQ}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}, note=[Accessed: 06-June-2025 ]}

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@online{reference.wolfram_2025_moleculecontainsq, organization={Wolfram Research}, title={MoleculeContainsQ}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeContainsQ.html}, note=[Accessed: 06-June-2025 ]}