From f41ff05b12baa872d4d695f7f405ddba8100a733 Mon Sep 17 00:00:00 2001 From: olsenlabmit Date: Wed, 21 Feb 2024 12:23:46 -0500 Subject: [PATCH] Update README.md --- README.md | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 8c66c20..2338a28 100644 --- a/README.md +++ b/README.md @@ -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 |