{"id":1679,"date":"2022-04-12T09:58:07","date_gmt":"2022-04-12T16:58:07","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/exemple-de-mise-a-jour-de-correctifs\/"},"modified":"2026-09-18T17:54:54","modified_gmt":"2026-09-19T00:54:54","slug":"exemple-de-mise-a-jour-de-correctifs","status":"publish","type":"post","link":"https:\/\/molecularforecaster.com\/fr\/exemple-de-mise-a-jour-de-correctifs\/","title":{"rendered":"Mise \u00e0 jour du patch Q1 2022"},"content":{"rendered":"\n<div class=\"et_pb_section_0 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_0 et_pb_row et_block_row\"><div class=\"et_pb_column_0 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_0 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p><strong>ACE\/FITTED\/IMPACTS<\/strong>: Un nouvel algorithme d'optimisation \u00e9nerg\u00e9tique (LBFGS) a \u00e9t\u00e9 mis en service, ce qui a permis d'augmenter consid\u00e9rablement la vitesse (environ 2 \u00e0 3 fois).<\/p>\n<p><strong>SELECT:<\/strong><\/p>\n<ul>\n<li>Les fingerprints peuvent \u00eatre calcul\u00e9s \u00e0 l'avance et stock\u00e9s lors de la comparaison des biblioth\u00e8ques.<\/li>\n<li>La diversit\u00e9 des biblioth\u00e8ques peut maintenant \u00eatre calcul\u00e9e.<\/li>\n<li>Des clusters entiers peuvent \u00eatre imprim\u00e9s ou un nombre donn\u00e9 de mol\u00e9cules par cluster.<\/li>\n<li>Pour permettre la cr\u00e9ation de clusters de taille similaire, des doublons peuvent \u00eatre ajout\u00e9s aux petits clusters.<\/li>\n<li>Les informations peuvent \u00eatre imprim\u00e9es au format CSV pour les mol\u00e9cules les plus similaires (analogues) ou les plus dissimilaires.<\/li>\n<\/ul>\n<p><strong>CONVERT:<\/strong><\/p>\n<ul>\n<li>Le nombre maximal de sites proton\u00e9s peut \u00eatre d\u00e9fini.<\/li>\n<li>Lors de la conversion de sdf en mol2 (ajout d'hydrog\u00e8nes,...), les mol\u00e9cules peuvent \u00eatre centr\u00e9es dans l'espace des coordonn\u00e9es.<\/li>\n<\/ul>\n<p><strong>FITTED:<\/strong><\/p>\n<ul>\n<li>Les interactions par paire entre les ligands et les r\u00e9sidus des prot\u00e9ines peuvent \u00eatre imprim\u00e9es.<\/li>\n<li>Les propri\u00e9t\u00e9s (descripteurs et interactions) peuvent \u00eatre imprim\u00e9es au format CSV.<\/li>\n<li>Nouvelle impl\u00e9mentation pour la d\u00e9finition des cycles.<\/li>\n<li>Nouvelle impl\u00e9mentation pour la d\u00e9finition des mol\u00e9cules de r\u00e9f\u00e9rence pour les calculs RMSD (par exemple, d\u00e9tection de la sym\u00e9trie C2, sym\u00e9trie par rotation,...).<\/li>\n<li>Les r\u00e9sultats sont d\u00e9sormais pr\u00e9sent\u00e9s dans un fichier html dynamique mis \u00e0 jour en temps r\u00e9el.<\/li>\n<\/ul>\n<p><strong>SMART:<\/strong><\/p>\n<ul>\n<li>En sdf 2D, les hydrog\u00e8nes (ou seulement les hydrog\u00e8nes polaires) peuvent \u00eatre conserv\u00e9s ou supprim\u00e9s.<\/li>\n<\/ul>\n<p><strong>CONSTRUCTS:<\/strong><\/p>\n<ul>\n<li>Lors de la construction d'un mod\u00e8le \u00e0 partir de r\u00e9actifs et de produits, il est d\u00e9sormais possible d'ajouter des liaisons ou des liaisons factices et de supprimer des liaisons.<\/li>\n<li>Am\u00e9lioration de la superposition et de l'assemblage des structures TS.<\/li>\n<\/ul>\n<p><strong>REACT2D\/FINDERS:<\/strong><\/p>\n<ul>\n<li>Le codage des r\u00e9actions \u00e0 partir des sch\u00e9mas et la correspondance des sch\u00e9mas avec les r\u00e9actifs ont \u00e9t\u00e9 consid\u00e9rablement r\u00e9vis\u00e9s\/am\u00e9lior\u00e9s.<\/li>\n<li>Le nettoyage des structures en 2D a \u00e9t\u00e9 r\u00e9\u00e9crit.<\/li>\n<\/ul>\n<p><strong>Am\u00e9liorations g\u00e9n\u00e9rales :<\/strong><\/p>\n<ul>\n<li>Interface utilisateur : Mise \u00e0 jour et ajout de nouvelles fonctions.<\/li>\n<li>Utilitaires : Mise \u00e0 jour de la fonction de conversion de SMILES en sdf.<\/li>\n<li>Kit d'installation : Installateur Windows avec identification et installation automatique des biblioth\u00e8ques manquantes et ajout d'un raccourci sur le bureau.<\/li>\n<li>Demande de licence et installation plus faciles.<\/li>\n<li>Liste des param\u00e8tres : Mise \u00e0 jour.<\/li>\n<\/ul>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":2,"featured_media":4947,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19,18],"tags":[],"class_list":["post-1679","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-actualites","category-mises-a-jour-des-correctifs"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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