Filtering Pathways in ReaSyn

In the ReaSyn framework, we provide the functionality to filter out generated pathways that lead to molecules that users want to avoid (e.g., toxic molecules). We provide an example catalog of toxic molecules (mols_to_filter.txt). Set mols_to_filter and filter_sim arguments to filter synthetic pathways for molecules whose Tanimoto similarity to mols_to_filter is greater than filter_sim.
\nFor example:

python scripts/sample.py -m ${model_path} -i ${testset_path} -o ${output_path} --mols_to_filter data/mols_to_filter.txt  --filter_sim ${filter_sim}\n

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\nFor example:\n```bash\npython scripts/sample.py -m ${model_path} -i ${testset_path} -o ${output_path} --mols_to_filter data/mols_to_filter.txt --filter_sim ${filter_sim}\n```","ReaSyn-toxic-filter",["D",1767984949858],"NVIDIA","/api/image/nvidia/clara/resources/reasyn-toxic-filter","bias","explainability","privacy","safetyAndSecurity",[],[261,262,263,264],[],[],[],{"_87":274,"_117":275,"_118":276,"_120":121},{"_87":270,"_117":271,"_118":272,"_120":121},{"_87":266,"_117":267,"_118":268,"_120":121},{"_87":116,"_117":116,"_118":265,"_120":121},{"_122":121,"_117":116},"Healthcare","indus_healthcare",{"_122":269,"_117":267},"industry","Drug Discovery","uscs_drug_discovery",{"_122":273,"_117":271},"application","AI","soln_ai",{"_122":277,"_117":275},"technology",{"_152":1255,"_154":1256},"ngcApps",[1208],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1189":1190,"_1191":1192,"_1193":1194,"_1195":1196,"_1197":289,"_184":315,"_1198":1199,"_1200":50,"_1201":128,"_1202":128,"_1203":1204,"_1205":128,"_1206":1207},"amplitude",{"_1186":1187,"_827":-7,"_1188":26},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmVuYWJsZUNzYVdpZGdldCUyMiUzQWZhbHNlJTJDJTIyZW5hYmxlUHJvZHVjdEdyb3VwaW5nQnlTdWJzY3JpcHRpb24lMjIlM0FmYWxzZSUyQyUyMmNvbnRhaW5lclNjYW5uaW5nUmVkZXNpZ25NMiUyMiUzQWZhbHNlJTdE","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1180":1181,"_1182":1183,"_1184":1185},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"manageableExternalUserGroups",[],"ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"now",1789288700238,"1.15.0","defaultSearchSuggestions",{"_1067":91,"_1068":1069,"_1070":1071,"_1072":1073},"announcements",[],"consentState",{"_353":1057,"_1058":128,"_1059":26,"_1060":26,"_1061":1062},"consentConfig",{"_335":336,"_337":338,"_339":340,"_341":342,"_343":344,"_345":346,"_347":348,"_349":350,"_351":352,"_353":354},"showContactAdmin",1789288700240,[],[],[329,330,331,332,333,334],{"_39":54,"_41":63,"_43":60,"_45":-5,"_47":-5,"_49":50},{"_39":54,"_41":61,"_43":60,"_45":-5,"_47":-5,"_49":50},{"_39":54,"_41":59,"_43":60,"_45":-5,"_47":-5,"_49":50},{"_39":54,"_41":55,"_43":60,"_45":-5,"_47":-5,"_49":50},{"_39":51,"_41":52,"_43":44,"_45":46,"_47":53,"_49":50},{"_39":40,"_41":42,"_43":60,"_45":-5,"_47":-5,"_49":50},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. The information collected might relate to you, your preferences, or your device. We use that information to make the site work, analyze performance and traffic on our website, provide a more personalized web experience, and assist in our marketing efforts.

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users logged in across NVIDIA domains.","api.ngc.nvidia.com","This cookie is managed by AWS and is used for load balancing.","bm_so","This cookie name is used to load the site as quickly as possible and to recognize bots using Akamai.","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. 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It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","This cookie is associated with Akamai and is used to differentiate between traffic from humans and bots.","nv_co","__uxq412__ses.88c1","learn.learn.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.","pctrk","Used to count page views by unauthenticated users against license usage.","bm_s","bpazaws52gukakzc__ctrl0_ctl36_uccaptcha","bm_sv","store.nvidia.com","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. 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