{"id":953,"date":"2014-06-16T14:40:40","date_gmt":"2014-06-16T13:40:40","guid":{"rendered":"http:\/\/nextmovesoftware.com\/blog\/?p=953"},"modified":"2015-06-22T16:42:13","modified_gmt":"2015-06-22T15:42:13","slug":"name-to-structure-not-just-for-systematic-names","status":"publish","type":"post","link":"https:\/\/nextmovesoftware.com\/blog\/2014\/06\/16\/name-to-structure-not-just-for-systematic-names\/","title":{"rendered":"Name to Structure, not just for systematic names"},"content":{"rendered":"<p>While advanced software now exists for converting systematic chemical names to structures, the humble chemical line formula has for the most part avoided the limelight. For a long time LeadMine has been able to recognize chemical line formulae but we are now adding the ability to interpret them.<\/p>\n<p>A simple example would be CHF3 which is <img loading=\"lazy\" decoding=\"async\" class=\"alignnone wp-image-959 size-full\" src=\"\/blog\/wp-content\/uploads\/2014\/06\/CHF3.png\" alt=\"CHF3\" width=\"59\" height=\"82\" \/><\/p>\n<p>Line formulae are interpreted from left-to-right, but in such a way that valency rules are respected e.g. the fluorine in the above example bonds to the C not the H.<\/p>\n<p>More complicated examples include:<\/p>\n<p><a href=\"http:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/bondOrders.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignleft size-full wp-image-958\" src=\"\/blog\/wp-content\/uploads\/2014\/06\/bondOrders.png\" alt=\"bondOrders\" width=\"236\" height=\"162\" \/><\/a><\/p>\n<p>&nbsp;<\/p>\n<p>CF2=CF-O-CF2CF(CF3)O-CF2CF2-CH2OH [has an explicit double bond] {from US20020002258A1}<\/p>\n<p><a href=\"http:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/abbreviation.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignleft size-full wp-image-956\" src=\"\/blog\/wp-content\/uploads\/2014\/06\/abbreviation.png\" alt=\"Formula with abbreviation\" width=\"549\" height=\"198\" srcset=\"https:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/abbreviation.png 549w, https:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/abbreviation-300x108.png 300w\" sizes=\"(max-width: 549px) 100vw, 549px\" \/><\/a><\/p>\n<p>&nbsp;<\/p>\n<p>HO2C-CH2CH(NHFmoc)-CONH-(CH2)10CH3 [contains an abbreviated prefix: Fmoc] {from US20010038824A1}<\/p>\n<p><a href=\"http:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/complicated.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignleft size-full wp-image-957\" src=\"\/blog\/wp-content\/uploads\/2014\/06\/complicated.png\" alt=\"Complicated line formula\" width=\"490\" height=\"188\" srcset=\"https:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/complicated.png 490w, https:\/\/nextmovesoftware.com\/blog\/wp-content\/uploads\/2014\/06\/complicated-300x115.png 300w\" sizes=\"(max-width: 490px) 100vw, 490px\" \/><\/a><\/p>\n<p>(NH2NHCOCH2CH2)2N(CH2)11CONHNH2 [has a repeated substituent, repeated infix and implicit double bonds for the carbonyls] {from US20050081961A1}<\/p>\n<p>This is useful for pulling out reagents of chemical reactions and where the described compound is important in its own right.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>While advanced software now exists for converting systematic chemical names to structures, the humble chemical line formula has for the most part avoided the limelight. For a long time LeadMine has been able to recognize chemical line formulae but we are now adding the ability to interpret them. A simple example would be CHF3 which &hellip; <a href=\"https:\/\/nextmovesoftware.com\/blog\/2014\/06\/16\/name-to-structure-not-just-for-systematic-names\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Name to Structure, not just for systematic names<\/span><\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"_links":{"self":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/953"}],"collection":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/comments?post=953"}],"version-history":[{"count":14,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/953\/revisions"}],"predecessor-version":[{"id":1432,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/953\/revisions\/1432"}],"wp:attachment":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/media?parent=953"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/categories?post=953"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/tags?post=953"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}