BenzDB requests

BenzDB proposes two kinds of requests: the unfiltered requests and the filtered ones. Unfiltered requests consider all the benzenoids in the database while filtered ones allow dealing with a selection of benzenoids.

Unfiltered requests

Unfiltered requests can be performed by sending a GET request to BenzDB (which can be done via a web browser) using one of the following URLs, depending on the desired query:

• https://benzenoids.lis-lab.fr/get_all_benzenoids for query benzenoids,
• https://benzenoids.lis-lab.fr/get_all_ir for query ir,
• https://benzenoids.lis-lab.fr/get_all_ims2d1a for query ims2d1a,
• https://benzenoids.lis-lab.fr/get_all_nics for query nics,
• https://benzenoids.lis-lab.fr/get_all_clar_covers for query clar_covers,
• https://benzenoids.lis-lab.fr/get_all_properties for query properties,
• https://benzenoids.lis-lab.fr/get_all_irregularities for query irregularities.

Filtered requests

Filtered requests are more refined since they consider only a part of the benzenoids of the database. To specify the desired benzenoids, several criteria can be provided using the JSON format. The available criteria with their possible operators and the type of values are listed in the table below. Each desired criterion is given under the form "key": "OP value" (for OP in {<=, <, =, >, >=, <>}) or "key": "IN value1 value2".

For instance, the criteria {"nbHexagons": "= 6", "nbCarbons": "IN 22 28"} aim to target the benzenoids having 6 hexagons and between 22 and 28 carbon atoms.

Then, the request with its criteria must be sent via a POST request to BenzDB. This cannot be performed directly using a web browser. However, several tools can be used like ReqBin or the linux command curl.

Here are the possible URLs, depending on the desired query:

• https://benzenoids.lis-lab.fr/find_benzenoids for query benzenoids,
• https://benzenoids.lis-lab.fr/find_ir for query ir,
• https://benzenoids.lis-lab.fr/find_ims2d1a for query ims2d1a,
• https://benzenoids.lis-lab.fr/find_nics for query nics,
• https://benzenoids.lis-lab.fr/find_clar_covers for query clar_covers,
• https://benzenoids.lis-lab.fr/find_properties for query properties,
• https://benzenoids.lis-lab.fr/find_irregularities for query irregularities.

Example

For instance, the criteria {"nbHexagons": "= 6", "nbCarbons": "IN 22 28"} can be send to the query benzenoids thanks to the curl command:

curl -H "Content-Type: application/json" --data '{"nbHexagons": "= 6", "nbCarbons": "IN 22 28"}' -X POST https://benzenoids.lis-lab.fr/find_benzenoids

or by using a tool like ReqBin:

The result of this query can be found here.

Description of the possible criteria

• Criterion catacondensed: this criterion specifies if the desired benzenoids should be catacondensed or not.
• Criterion coronenoid: this criterion specifies if the desired benzenoids should be coronenoids or not.
• Criterion coronoid: this criterion specifies if the desired benzenoids should be coronoids or not.
• Criterion duo: this criterion specifies the number of duos the desired benzenoids should have.
• Criterion frequency: this criterion characterizes the desired benzenoids thanks to the frequencies they have in their IR spectra.
• Criterion idBenzenoid: this criterion characterizes the desired benzenoids thanks to the internal id in the database.
• Criterion inchi: this criterion characterizes the desired benzenoid by its InChI.
• Criterion intensity: this criterion characterizes the desired benzenoids thanks to the intensities of the frequencies they have in their IR spectra.
• Criterion irregularity: this criterion characterizes the desired benzenoids thanks to their irregularity parameter.
• Criterion kekule: this criterion characterizes the desired number of Kekulé strutures.
• Criterion label: this criterion characterizes the desired benzenoid by one of its BenzAI labels.
• Criterion nbCarbons: this criterion characterizes the desired benzenoids thanks to their number of carbon atoms.
• Criterion nbHexagons: this criterion characterizes the desired benzenoids thanks to their number of hexagons.
• Criterion nbHydrogens: this criterion characterizes the desired benzenoids thanks to their number of hydrogen atoms.
• Criterion quartet: this criterion specifies the number of quartets the desired benzenoids should have.
• Criterion solo: this criterion specifies the number of solos the desired benzenoids should have.
• Criterion symmetry: this criterion characterizes the desired benzenoids thanks to the symmetry group to which they belong.
• Criterion trio: this criterion specifies the number of trios the desired benzenoids should have.

Counting the benzenoids

All the unfiltered or filtered requests can be derived to obtain the number of benzenoids involved in the result of the requests. For unfiltered requests (respectively filtered ones), the GET requests (resp. POST ones) should be sent to the URL where get (resp. find) should be replaced by count. For instance, the URL https://benzenoids.lis-lab.fr/count_all_benzenoids allows obtaining the number of benzenoids in the database.