Method, device, and system for compound clustering and storage medium
The present application provides a method, a device, and a system for compound clustering and a storage medium, including acquiring samples of compounds to be identified, and segmenting the samples of the compounds into a subset of samples including an initial identification tag; obtaining a sample legend according to the sample subset; and obtaining target identification tag results corresponding to the samples of the compounds according to the sample legend and the identification tag, wherein the identification tag includes the initial identification tag. The present invention provides an efficient, rapid and accurate method for small molecule compound clustering based on statistical compound clustering, improving the accuracy of small molecule compound clustering, reducing the processing space of clustering and breaking through the limitations of small molecule clustering, thereby making the processing of small molecule compound clustering more efficient and accurate.
1 . A method for compound clustering, characterized in that the method comprises:
acquiring samples of compounds to be identified, and segmenting the samples of the compounds into a subset of samples including an initial identification tag;
obtaining a sample legend according to the sample subset;
training and obtaining a legend tag by performing feature extraction on the sample legend and combining with fingerprint features corresponding to the compound;
obtaining target identification tag results corresponding to the samples of the compounds according to the sample legend and an identification tag, wherein the identification tag includes the initial identification tag and the legend tag, wherein obtaining the target identification tag results corresponding to the samples of the compounds according to the sample legend, and the identification tag comprises:
clustering the compounds to be identified corresponding to the initial identification tag and the legend tag in the sample legend into a same class according to the sample legend, the initial identification tag, and the legend tag; and
obtaining identification classes corresponding to all the samples of compounds to be identified respectively according to the initial identification tags and the legend tags corresponding to different classes of compounds.
2 . The method according to claim 1 , characterized in that the clustering the compounds to be identified corresponding to the initial identification tag and the legend tag in the sample legend into a same class comprises:
acquiring a sample legend standard diagram corresponding to the initial identification tag and the legend tag reaching a pre-set threshold; and
performing similarity calculations on all the sample legends and the sample legend standard diagram, and if the sample legends matches the sample legend standard diagram, clustering the compounds to be identified corresponding to the sample legends into the same class.
3 . The method according to claim 1 , characterized in that the obtaining a sample legend according to the sample subset comprises:
converting each sample of the compounds to be identified in the sample subset into a corresponding sample legend according to attribute features of the compounds in the sample subset.
4 . The method according to claim 1 , characterized by, after obtaining target identification tag results corresponding to the samples of the compounds, further comprising:
outputting the target identification tag result and storing the samples of the compounds corresponding to the target identification tag results.
5 . A device for compound clustering, characterized in that the device comprises:
an acquisition module configured for acquiring samples of compounds to be identified, and segmenting the samples of the compounds into a subset of samples including an initial identification tag;
an obtaining module configured for:
obtaining a sample legend according to the sample subset;
training and obtaining a legend tag by performing feature extraction on the sample legend and combining with fingerprint features corresponding to the compound;
an output module configured for obtaining target identification tag results corresponding to the samples of the compounds according to the sample legend and an identification tag, wherein the identification tag includes the initial identification tag and the legend tag, wherein obtaining the target identification tag results corresponding to the samples of the compounds according to the sample legend, and the identification tag comprises:
clustering the compounds to be identified corresponding to the initial identification tag and the legend tag in the sample legend into a same class according to the sample legend, the initial identification tag, and the legend tag; and
obtaining identification classes corresponding to all the samples of compounds to be identified respectively according to the initial identification tags and the legend tags corresponding to different classes of compounds.
6 . A system for compound clustering, characterized by comprising:
a memory;
a processor; and
a computer program, wherein the computer program is stored in the memory, and wherein the processor executes the computer program to perform the method for compound clustering of any one of claims 1 and 2-4 .
7 . A non-transitory computer readable storage medium, characterized in that the non-transitory computer readable storage medium has stored therein a computer program which when executed by a processor implements the method for compound clustering of any one of claims 1 and 2 .