From 5db001f5f6efd68f8bb62bc01649efa8d5953a6a Mon Sep 17 00:00:00 2001 From: olsenlabmit <nrebello@mit.edu> Date: Wed, 21 Feb 2024 12:20:04 -0500 Subject: [PATCH] Update README.md --- README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a217d6e..8c66c20 100644 --- a/README.md +++ b/README.md @@ -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 | @@ -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 | @@ -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 |