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Update README.md
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njrebello committed Feb 21, 2024
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Expand Up @@ -42,7 +42,7 @@ Molecular search is important in chemistry, biology, and informatics for identif

| BigSMARTS | Change | # BigSMILES Hits |
| :---- | :---: | :---:
| {[][>]CC(c1ccccc1)[<][>]}?*{[>][<]CC(C(=O)O)[>][]} | polystyrene - polyacrylate block substructure with wildcard linker | 11 |
| {[][>]CC(c1ccccc1)[<][>]}?*{[>][<]CC(C(=O)O)[>][]} | polystyrene-*b*-polyacrylate block substructure with wildcard linker | 11 |
| {[][$]CC(c1ccccc1)[$][$]}{[$][$]CC(C(=O)O)[$][]} | no wildcard linker | 7 |
| {[][$]CC(C(=O)O)[$][$]}{[$][$]CC(c1ccccc1)[$][]} | flip the blocks | 7 |
| {[][<]CC(c1ccccc1)[>][<]}{[>][<]CC(C(=O)O)[>][]} | head-to-tail repeat units only | 7 |
Expand All @@ -60,6 +60,8 @@ Molecular search is important in chemistry, biology, and informatics for identif

**Table 5.** Topological graph queries.

| BigSMARTS | Change | # 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 |
Expand All @@ -72,6 +74,8 @@ Molecular search is important in chemistry, biology, and informatics for identif

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

| BigSMARTS | Change | # BigSMILES Hits |
| :---- | :---: | :---:
| {[][<]C(=O)O?*[>][]} | polyester | 75 |
| {[][<]OC(=O)O?*[>][]} | polycarbonate | 29 |
| {[][<]NC(=O)O?*[>][]} | polyurethane | 1 |
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