Examples for Schema 3 Molecular

The following examples are all valid under the molecular convention. The files have been used to unit test the validation service and should therefore give a fairly full example of each element. A more full description of how to create files that are valid under this convention is given in the tutorial.

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• atom with non cml content
• atoms in formula do not need id
• bond order other should have dictRef
• bondStereo atomRefs2 must match parent bonds 1
• bondStereo atomRefs2 must match parent bonds 2
• bondStereo atomRefs4 must contain parent bonds 1
• bondStereo atomRefs4 must contain parent bonds 2
• bondStereo atomRefs4 must contain parent bonds 3
• bondStereo atomRefs4 must contain parent bonds 4
• bondStereo atomRefs4 must contain parent bonds 5
• bondStereo atomRefs4 must contain parent bonds 6
• bondStereo atomRefs4 must contain parent bonds 7
• bondStereo atomRefs4 must contain parent bonds 8
• bondStereo other should have dictRef
• formula must have atomArray or concise or inline 1
• formula must have atomArray or concise or inline 2
• formula must have atomArray or concise or inline 3
• formula must have atomArray or concise or inline 4
• formula must have atomArray or concise or inline 5
• formula must have atomArray or concise or inline 6
• formula must have atomArray or concise or inline 7
• minimal molecule 1
• minimal molecule 2
• minimal molecule 3
• minimal molecule 4
• minimal molecule with foreign sibling
• minimal molecule with non cml content 1
• minimal molecule with non cml content 2
• minimal molecule with non cml content 3
• molecular convention molecule with non molecular sibling 1
• molecular convention molecule with non molecular sibling 2
• molecular convention not as root element
• molecular molecule within non molecular
• must be at least one molecule in molecular convention 1
• must be at least one molecule in molecular convention 2
• property must have dictRef and title
• repeated atom ids in different molecules
• scalar must have units and datatype and be child of property