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njrebello committed Feb 21, 2024
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Expand Up @@ -60,21 +60,21 @@ Molecular search is important in chemistry, biology, and informatics for identif

**Table 5.** Topological graph queries.

| BigSMARTS | Change | # BigSMILES Hits |
| BigSMARTS | Meaning | # BigSMILES Hits |
| :---- | :---: | :---:
| {[][]} | wildcard stochastic object, matches to all polymers | 489 |
| {[][]}!{[][]} | only one stochastic object, does not match to diblocks, triblocks, or stars | 382 |
| {[][]}?*{[][]} | diblock substructure, can match to triblocks and tetrablocks | 107 |
| {[][]}?*{[][]}!{[][]} diblock substructure with no other blocks | 78 |
| {[][]}?*{[][]}?*{[][]} | triblock substructure, can match to tetrablocks and hexablocks | 15 |
| {[][]}?*{[][]}?*{[][]}!{[][]} | triblock substructure with no other blocks | 2 |
| {[][<]?*{[>][<]?*[>][<]}?*[>][]} | segmented topology (nested object along the backbone) | 10 |
| {[][<]?*(?*{[>][<]?*[>][]})?*[>][]} | graft topology (nested object on the sidechain | 11 |
| {[][]}?*(?*{[][]})?*{[][]} | 3-arm star polymer substructure | 21 |
| {[][]}?*{[][]}!{[][]} | diblock substructure with no other blocks | 78 |
| {[][]}?\*{[][]}?\*{[][]} | triblock substructure, can match to tetrablocks and hexablocks | 15 |
| {[][]}?\*{[][]}?\*{[][]}!{[][]} | triblock substructure with no other blocks | 2 |
| {[][<]?\*{[>][<]?\*[>][<]}?\*[>][]} | segmented topology (nested object along the backbone) | 10 |
| {[][<]?\*(?\*{[>][<]?\*[>][]})?\*[>][]} | graft topology (nested object on the sidechain) | 11 |
| {[][]}?\*(?\*{[][]})?\*{[][]} | 3-arm star polymer substructure | 21 |

**Table 6.** Functonal groups along the backbone queries.

| BigSMARTS | Change | # BigSMILES Hits |
| BigSMARTS | Chemistry Class | # BigSMILES Hits |
| :---- | :---: | :---:
| {[][<]C(=O)O?*[>][]} | polyester | 75 |
| {[][<]OC(=O)O?*[>][]} | polycarbonate | 29 |
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