{"id":14861,"date":"2026-05-12T10:36:17","date_gmt":"2026-05-12T01:36:17","guid":{"rendered":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\/hina-2-10-2-2"},"modified":"2026-05-12T16:54:19","modified_gmt":"2026-05-12T07:54:19","slug":"11680-2","status":"publish","type":"page","link":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\/11680-2","title":{"rendered":"HSPiP ver. 6.2\u304c\u30ea\u30ea\u30fc\u30b9\u3055\u308c\u305f"},"content":{"rendered":"\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/TT.css\">\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/title.css\">\n\n<p align=\"right\">2026.5.12\uff08\u30aa\u30ea\u30b8\u30ca\u30eb2026\u5e741\u67084\u65e5\uff09<\/p>\n\n<iframe src=\"https:\/\/www.pirika.com\/title21.html\" width=\"100%\" id=\"inner-flame\"><\/iframe>\n\n\n\n<p><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\">\u30d6\u30ed\u30b0\u304b\u3089\u79fb\u52d5\u3068\u308a\u3042\u3048\u305a<\/a><\/p>\n\n\n\n<p>2026\u5e741\u67081\u65e5\u306b\u7121\u4e8b\u30ea\u30ea\u30fc\u30b9\u3055\u308c\u305f\u3002\u305f\u307e\u306b\u30af\u30e9\u30c3\u30b7\u30e5\u3059\u308b\u3002\u7d30\u304b\u304f\u30d0\u30fc\u30b8\u30e7\u30f3\u30a2\u30c3\u30d7\u3057\u3066\u884c\u304f\u5fc5\u8981\u306f\u3042\u308a\u305d\u3046\u3060\u3002<br><br>\u7d50\u5c40\u3001\u8ddd\u96e2\u306e\u5f0f\u306e\u8a08\u7b97\u3067Euclid\u30bf\u30a4\u30d7\u306e\u8a08\u7b97\u5f0f\u306f\u5c0e\u5165\u3055\u308c\u306a\u304b\u3063\u305f\u3002<br>HSP Distance (Euclid) =sqrt(4*(\u03b4Ds-\u03b4Dl)<sup>2<\/sup> +(\u03b4Ps-\u03b4Pl)<sup>2<\/sup> +(\u03b4HAcs-\u03b4HAcl)<sup>2<\/sup> +(\u03b4Hbss-\u03b4Hbsl)<sup>2<\/sup> )<br><br>\u9178\u5869\u57fa\u3092\u5c0e\u5165\u3057\u305f\u6642\u306b\u4f7f\u3048\u308b\u306e\u306fBeerbower\u30bf\u30a4\u30d7\u306e\u5f0f\u306e\u307f\u306a\u308b\u3002<br>HSP Distance (Beerbower) =sqrt(4*(\u03b4Ds-\u03b4Dl)<sup>2<\/sup> +(\u03b4Ps-\u03b4Pl)<sup>2<\/sup> +2*(\u03b4HAcs-\u03b4HAcl)<sup>2<\/sup> *(\u03b4HBss-\u03b4HBsl) )<br>Beerbower\u30bf\u30a4\u30d7\u306e\u5f0f\u3092\u4f7f\u3046\u3068\u3001\u30a2\u30eb\u30b3\u30fc\u30eb\u306b\u6eb6\u3051\u306a\u3044\u3088\u3046\u306a\u975e\u6975\u6027\u306e\u6eb6\u8cea(s)\u3092\u4f7f\u3063\u305f\u5834\u5408\u3001\u30af\u30e9\u30c3\u30b7\u30c3\u30af\u306e3D-HSP\u3092\u4f7f\u3063\u305f\u5834\u5408\u3088\u308a\u7d50\u679c\u304c\u60aa\u304f\u306a\u308b\u3002<br>\u305d\u308c\u306f\u3001\u6eb6\u8cea\u306e\u03b4HAcs\u304c0.1\u3067\u6eb6\u5a92\u306e\u03b4HAcl\u3082\u307b\u3068\u3093\u3069\u306e\u6eb6\u5a92(l)\u30670.1\u306a\u306e\u3067\u3001\u6c34\u7d20\u7d50\u5408\u9805\u306e\u5bc4\u4e0e\u304c\uff10\u306b\u306a\u3063\u3066\u3057\u307e\u3046\u304b\u3089\u3060\u3002<br>Abbott\u5148\u751f\u306b\u3044\u304f\u3089\u8aac\u660e\u3057\u3066\u3082\u3001\u81ea\u5206\u306b\u306fEuclid\u5f0f\u306f\u5fc5\u8981\u306a\u3044\u306e\u4e00\u70b9\u5f35\u308a\u306a\u306e\u3067\u8ae6\u3081\u3066\u6b32\u3057\u3044\u3002<br><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\/11511-2\">AI\u3088\u3002HSPiP ver.6.2\u3001\u5c71\u672c\u5206\u306f\u30c1\u30a7\u30c3\u30af\u7d42\u4e86\u3002\u8efd\u5fae\u306a\u4fee\u6b63\u3067OK\u304c\u51fa\u305f\u3002<\/a>\u306e\u30d6\u30ed\u30b0\u306b\u66f8\u3044\u305f\u304c\u3001HSPiP\u3092\u9a19\u3057\u3066\u30013\u6b21\u5143\u3067\u8a08\u7b97\u3059\u308c\u3070Euclid\u3082\u3069\u304d\u3067\u8a08\u7b97\u3067\u304d\u308b\u3002<br>\u6b63\u3057\u304f\u306f\u3001<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\/ymbpro4mi\">Pirika pro Add-On<\/a>\u3092\u4f7f\u3046\u3057\u304b\u306a\u3044\u3002<\/p>\n\n\n\n<p>\u3082\u3046\u4e00\u3064\u3001\u4eca\u56de\u5c71\u672c\u304c\u4f5c\u6210\u3057\u305f\u6a5f\u80fd\u306e\u3046\u3061\u3001\u642d\u8f09\u3055\u308c\u306a\u304b\u3063\u305f\u6a5f\u80fd\u304c\u767a\u899a\u3057\u305f(2016.1.5)\u3002<br>Sphere\u63a2\u7d22\u3067GA-Search\u3068Double Sphere\u6cd5\u3001Data Points\u6cd5\u306f\u5c71\u672c\u304c\u958b\u767a\u3057\u305f\u3002<br>\u305d\u306e\u5168\u3066\u3067\u65b0\u3057\u3044\u8a08\u7b97\u6cd5\u3068\u03b4H\u306e\u5206\u5272\u3092\u30b5\u30dd\u30fc\u30c8\u3057\u305f\u306e\u3060\u304c\u3001Double Sphere\u6cd5\u306f\u65b0\u3057\u3044\u63a2\u7d22\u7d50\u679c\u304c\u6c17\u306b\u98df\u308f\u306a\u3044\u3068Abbott\u5148\u751f\u306f\u53e4\u304410\u5e74\u524d\u306e\u30b3\u30fc\u30c9\u3092\u305d\u306e\u307e\u307e\u4f7f\u3044\u7d9a\u3051\u308b\u3053\u3068\u3092\u9078\u629e\u3057\u305f\u3002\u305d\u3053\u3067\u3001Double Sphere\u6cd5\u3067\u306f\u03b4H\u306e\u5206\u5272\u306f\u30b5\u30dd\u30fc\u30c8\u3055\u308c\u3066\u3044\u306a\u3044\u3002\uff08\u30c1\u30a7\u30c3\u30af\u30dc\u30c3\u30af\u30b9\u306f\u9078\u629e\u3067\u304d\u308b\u304c\u8a08\u7b97\u306f\u3057\u306a\u3044\u3002\uff09\u3053\u308c\u3082\u4f7f\u3044\u305f\u3051\u308c\u3070Pirika Pro Add-On\u3092\u4f7f\u3046\u3057\u304b\u306a\u3044\u3002<br>2026.1.9\u3000\u3055\u3089\u306b\u3001Data Points\u6cd5\u3067\u3082\u03b4H\u306e\u5206\u5272\u306f\u4f7f\u3048\u306a\u3044\u4e8b\u304c\u308f\u304b\u3063\u305f\u3002<br>\u307e\u30fc\u3001\u4eca\u306edHD\/A\u5206\u5272\u306f\u307b\u3068\u3093\u3069\u5206\u5272\u52b9\u679c\u304c\u7121\u3044\u306e\u3067\u3001\u7121\u304f\u3066\u3082\u826f\u3044\u304c\u3002<br><br>\u65e5\u672c\u8a9e\u30de\u30cb\u30e5\u30a2\u30eb\u306b\u53cd\u6620\u3059\u308b\u306e\u306f\u5c11\u3057\u5148\u306b\u306a\u308b\u3060\u308d\u3046\u3002\uff08\u8cfc\u5165\u8005\u306b\u306f\u5148\u306b6.1\u306e\u30de\u30cb\u30e5\u30a2\u30eb\u3092\u6e21\u3057\u3001\u5f8c\u65e5\u8ffd\u52a0\u5206\u3092\u9001\u308b\u4e8b\u306b\u3059\u308b\uff09<br><br>Abbott\u5148\u751f\u306e\u30ea\u30ea\u30fc\u30b9\u30ce\u30fc\u30c8<br>V6.2.02 January 2026<\/p>\n\n\n\n<p>Thanks to the kind permission of Prof Yoshida, Japan\u2019s leading Polymer AI expert, we have included his PolyOmics dataset of key properties of polymers found via their Polymer SMILES. When you click the Help button on the PolyOmics tab in DIY you will find links to both the key paper and the key datasource provided by Prof Yoshida and his team. For computational reasons, they calculate&nbsp;\u03b4D,&nbsp;\u03b4Tot and&nbsp;\u03b4E where E is an amalgam of&nbsp;\u03b4P and&nbsp;\u03b4\u0397.<\/p>\n\n\n\n<p>Ctrl-F on the main form takes you to the text box ready to enter your search text<\/p>\n\n\n\n<p>Some molecules with many @ symbols in their SMILES were rejected as being too long in DIY. That has been fixed<\/p>\n\n\n\n<p>A new button on the main form allows you to open new HSPiP for comparisons<\/p>\n\n\n\n<p>Sphere Explorer allows you to create your own mono- or multi-sphere fits, manually or automatically. If you use Polymers88A and B (PEMA and PMMA) as examples you can explore the idea that different parts of the polymer might interact differently when near borderline solubility.<\/p>\n\n\n\n<p>Behind the scenes the code has been cleaned up, reducing the number of supporting .dll files and making it easier to add new features into the future. Calculations are now generally faster.<\/p>\n\n\n\n<p>While doing so, inconsistencies in how we show the number of decimal places have been sorted out, making tables look much cleaner. For example, reporting an estimated HSP to 2 decimal places or a BPt or MPt to one decimal place makes no sense, so HSP are 1 decimal place and BPt and MPt are integers.<\/p>\n\n\n\n<p>The datasets now include&nbsp;\u03b4HD-L and&nbsp;\u03b4HA-L, the largest possible H-bond interactions if there is a chance to overcome \u201cmean field\u201d behaviour.<\/p>\n\n\n\n<p>In the Solubility tab of Y-MB, the solubility data are now graphed.<\/p>\n\n\n\n<p>The QSAR has been updated with new cleaner tables, minimum and maximum charges have been added along with the extra&nbsp;\u03b4HD-L and&nbsp;\u03b4HA-L columns. There is also the option to include RDKit molecular informatics parameters if you find them helpful for creating a good QSAR fit.<\/p>\n\n\n\n<p>We now use an updated version of RDKit and have added access to some of the molecular informatics parameters it can provide. You can do this from a tab in DIY and also within the QSAR.<\/p>\n\n\n\n<p>There are many ways the same molecule can be described in SMILES. Ethanol can be OCC or CCO. This makes it hard to search for a SMILES. Thanks to RDKit, everything has been converted to unique Canonical SMILES. If, for example, you look for OCC, it is first converted to the canonical CCO and found in the dataset.<\/p>\n\n\n\n<p>For years we have used X to signify where monomer units join for Polymer SMILES. So polyethylene oxide is XCCOX. There is now a more modern standard of *, so PEO is *CCO*. You can now use either, though internally we stick with X for backwards compatibility.<\/p>\n\n\n\n<div class=\"wp-block-jetpack-markdown\"><hr>\n<\/div>\n\n\n\n<p>Copyright pirika.com since 1999-<br>Mail: yamahiro<span class=\"tadv-color\" style=\"color:#ff675f\">X<\/span>pirika.com (<span class=\"tadv-color\" style=\"color:#ff675f\">X<\/span>\u3092@\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044) <br>\u30e1\u30fc\u30eb\u306e\u4ef6\u540d\u306f[pirika]\u3067\u59cb\u3081\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>2026.5.12\uff08\u30aa\u30ea\u30b8\u30ca\u30eb2026\u5e741\u67084\u65e5\uff09 \u30d6\u30ed\u30b0\u304b\u3089\u79fb\u52d5\u3068\u308a\u3042\u3048\u305a 2026\u5e741\u67081\u65e5\u306b\u7121\u4e8b\u30ea\u30ea\u30fc\u30b9\u3055\u308c\u305f\u3002\u305f\u307e\u306b\u30af\u30e9\u30c3\u30b7\u30e5\u3059\u308b\u3002\u7d30\u304b\u304f\u30d0\u30fc\u30b8\u30e7\u30f3\u30a2\u30c3\u30d7\u3057\u3066\u884c\u304f\u5fc5\u8981\u306f\u3042\u308a\u305d\u3046\u3060\u3002 \u7d50\u5c40\u3001\u8ddd\u96e2\u306e\u5f0f\u306e\u8a08\u7b97\u3067Eucl &hellip; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\/11680-2\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;HSPiP ver. 6.2\u304c\u30ea\u30ea\u30fc\u30b9\u3055\u308c\u305f&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":14517,"menu_order":41,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/frombrog\/hina","footnotes":""},"class_list":["post-14861","page","type-page","status-publish","hentry","ja"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/14861","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/comments?post=14861"}],"version-history":[{"count":3,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/14861\/revisions"}],"predecessor-version":[{"id":14875,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/14861\/revisions\/14875"}],"up":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/14517"}],"wp:attachment":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/media?parent=14861"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}