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This includes the ability to generate a ‘Fast Synthetic Accessibility Score’ and ‘Estimated Synthetic Accessibility Rating’ for molecules, and to propose synthetic routes based on retrosynthetic analysis and a survey of available building blocks and starting materials.</p> </div> </div> <div class="media-content__media"> <div class="video-item"> <button class="video-item__play-button js-video-item-play"> <span class="visually-hidden"> Play video </span> </button> <div class="video-item__media img-fit"> <img decoding="async" width="1024" height="576" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMjgwIDcyMCIgd2lkdGg9IjEyODAiIGhlaWdodD0iNzIwIiBkYXRhLXU9Imh0dHBzJTNBJTJGJTJGb3B0aWJyaXVtLmNvbSUyRndwLWNvbnRlbnQlMkZ1cGxvYWRzJTJGMjAyMyUyRjA5JTJGSU5UMDctVGh1bWJuYWlsLmpwZyIgZGF0YS13PSIxMjgwIiBkYXRhLWg9IjcyMCI+PC9zdmc+" data-spai="1" class="attachment-large size-large" alt="Quick tip: Accessing Manifold from StarDrop" sizes="(max-width: 768px) 100vw, 50vw" id="3540" srcset=" " /> </div> <div class="video-item__video"> <div class="video-item__video-inner"> <div class="video-item__video-wrap"> <button class="video-item__video-close cross"> <span class="visually-hidden"> Close Video </span> </button> <iframe title="Tip: Accessing Manifold" width="640" height="360" data-src="https://www.youtube.com/embed/kvXrk1YaLcQ?feature=oembed&autoplay=1&modestbranding=1&rel=0" frameborder="0" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" referrerpolicy="strict-origin-when-cross-origin" allowfullscreen></iframe> </div> </div> </div> </div> </div> </div> </div> <h2 class="wp-block-heading">Version</h2> <p>This integration is available to use with the latest version of StarDrop (Windows and macOS). To find out which version you have installed, start StarDrop and select the <strong>Help->About</strong> menu.</p> <p>If you are using an older version of StarDrop, please contact us at <a href="mailto:support@optibrium.com">support@optibrium.com</a> and we will be happy to help install this script on your StarDrop client.</p> <section class="tabs wp-block alignfull"> <div class="tabs__outer"> <div class="tabs__inner"> <h2 class="tabs__heading is-style-typestyle-h1">Installing and using the script</h2> <div class="tabs__tabs"> <div class="tabs__controls automatic" role="tablist" aria-labelledby="tablist-1"> <button type="button" role="tab" id="tab-0" aria-selected="true" aria-controls="tabpanel-0" >Installation files </button> <button type="button" role="tab" id="tab-1" aria-selected="false" aria-controls="tabpanel-1" tabindex="-1" >How to use the script </button> </div> <div class="tabs__panels"> <div role="tabpanel" tabindex="0" id="tabpanel-0" aria-labelledby="tab-0" class="tabs__panel nflm "> <div class="tabs__tiles"> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">Windows with .zip file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold-windows_py3qt.zip" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold-Windows_py3Qt.zip" target="_blank" rel="noopener">StarDrop Script Manifold Windows_py3Qt.zip</a></li> <li>In your user area, navigate to the StarDrop Python folder in <strong>C:\Users\username\AppData\Roaming\StarDrop</strong></li> <li>Extract the contents of <strong>the zip file</strong> into this folder overwriting any existing files</li> <li>You should now see the following folders in the <strong>StarDrop</strong> folder:<br /> <strong>py3\Manifold</strong><br /> <strong>widgetplugins</strong></li> <li>Start StarDrop</li> </ul> </div> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">macOS with .zip file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold-macos_py3qt.zip" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold-macOS_py3Qt.zip" target="_blank" rel="noopener">StarDrop Script Manifold macOS_py3Qt.zip</a></li> <li>Extract the contents of <strong>the zip file</strong> into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:<br /> <strong>py3\Manifold</strong><br /> <strong>widgetplugins</strong></li> <li>In your user area, navigate to the StarDrop folder: <strong>/Users/username/StarDrop</strong></li> <li>Move the unzipped folders, sub-folders, and files into the <strong>StarDrop</strong> folder, overwriting any existing files</li> <li>Start StarDrop</li> </ul> </div> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">Windows with .exe file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold_py3qt.exe" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold_py3Qt.exe" target="_blank" rel="noopener">StarDrop Script – Manifold_py3Qt.exe</a></li> <li>When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)</li> <li>Start StarDrop</li> </ul> </div> </div> </div> <div role="tabpanel" tabindex="0" id="tabpanel-1" aria-labelledby="tab-1" class="tabs__panel nflm is-hidden"> <p>The first time you use the script you will need to install a new API token. To do this, click on the <strong>Custom Scripts > Manifold </strong>menu item and select <strong>Change Token</strong>. Tokens must be obtained directly from PostEra. If you do not already have a token, you can request one by clicking the <strong>Request Token </strong>button on the Manifold Token dialogue. This will take you to the request form. The token will authenticate you each time you use this script and will be remembered after you have used it the first time.</p> <p>Please note, to use this script, <strong>you must have a Manifold account</strong>. Therefore, if you do not have a Manifold account, follow the link at the top of the request form, or <a href="https://app.postera.ai/sign-up?redirectTo=/manifold">click here</a> to set up your Manifold account.</p> <p>Once the token is set up, you can access all the features of the Manifold integration in the <strong>Custom Scripts > Manifold </strong>menu, including Fast Scores, Fast Alerts and Retrosynthetic Analyses.</p> <p><strong>Fast Synthetic Accessibility Score</strong>: calculate a score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise) for all selected molecules. These scores are based on searching the molecules for structural features.</p> <p><strong>Fast Synthetic Accessibility Alert</strong>: alongside the Fast Synthetic Accessibility Score, you can get a categorical alert with a value of None (no potential synthesis issues identified), Low, Medium or High. For a compound where the alert status is not None, Manifold can provide an image that highlights the substructures that present particular problems for synthesis.</p> <p><strong>Retrosynthetic Analysis</strong>: Manifold conducts a deep search available building blocks, starting materials and potential reactions. This generates a retrosynthetic analysis score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise), providing a more detailed view on the synthetic accessibility of your chosen compounds (up to 10 compounds can be searched at once). <span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)">Follow the “<strong>Manifold link</strong>” hyperlink in the </span><span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)">StarDrop</span><span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)"> data table to see the relevant page in Manifold, and c</span>lick on the molecule diagram to generate the full Manifold analysis.</p> </div> </div> </div> <div class="tabs__accordion"> <details name="tabs-accordion-installing-and-using-the-script" > <summary class="tabs__accordion-title">Installation files</summary> <div class="tabs__accordion-panel nflm"> <div class="tabs__tiles"> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">Windows with .zip file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold-windows_py3qt.zip" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold-Windows_py3Qt.zip" target="_blank" rel="noopener">StarDrop Script Manifold Windows_py3Qt.zip</a></li> <li>In your user area, navigate to the StarDrop Python folder in <strong>C:\Users\username\AppData\Roaming\StarDrop</strong></li> <li>Extract the contents of <strong>the zip file</strong> into this folder overwriting any existing files</li> <li>You should now see the following folders in the <strong>StarDrop</strong> folder:<br /> <strong>py3\Manifold</strong><br /> <strong>widgetplugins</strong></li> <li>Start StarDrop</li> </ul> </div> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">macOS with .zip file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold-macos_py3qt.zip" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold-macOS_py3Qt.zip" target="_blank" rel="noopener">StarDrop Script Manifold macOS_py3Qt.zip</a></li> <li>Extract the contents of <strong>the zip file</strong> into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:<br /> <strong>py3\Manifold</strong><br /> <strong>widgetplugins</strong></li> <li>In your user area, navigate to the StarDrop folder: <strong>/Users/username/StarDrop</strong></li> <li>Move the unzipped folders, sub-folders, and files into the <strong>StarDrop</strong> folder, overwriting any existing files</li> <li>Start StarDrop</li> </ul> </div> <div class="tabs__tile nflm"> <h3 class="is-style-typestyle-h6">Windows with .exe file</h3> <ul> <li>Exit StarDrop</li> <li>Download <a download="stardrop-script-manifold_py3qt.exe" href="https://optibrium.com/wp-content/uploads/2024/05/StarDrop-Script-Manifold_py3Qt.exe" target="_blank" rel="noopener">StarDrop Script – Manifold_py3Qt.exe</a></li> <li>When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)</li> <li>Start StarDrop</li> </ul> </div> </div> </div> </details> <details name="tabs-accordion-installing-and-using-the-script" > <summary class="tabs__accordion-title">How to use the script</summary> <div class="tabs__accordion-panel nflm"> <p>The first time you use the script you will need to install a new API token. To do this, click on the <strong>Custom Scripts > Manifold </strong>menu item and select <strong>Change Token</strong>. Tokens must be obtained directly from PostEra. If you do not already have a token, you can request one by clicking the <strong>Request Token </strong>button on the Manifold Token dialogue. This will take you to the request form. The token will authenticate you each time you use this script and will be remembered after you have used it the first time.</p> <p>Please note, to use this script, <strong>you must have a Manifold account</strong>. Therefore, if you do not have a Manifold account, follow the link at the top of the request form, or <a href="https://app.postera.ai/sign-up?redirectTo=/manifold">click here</a> to set up your Manifold account.</p> <p>Once the token is set up, you can access all the features of the Manifold integration in the <strong>Custom Scripts > Manifold </strong>menu, including Fast Scores, Fast Alerts and Retrosynthetic Analyses.</p> <p><strong>Fast Synthetic Accessibility Score</strong>: calculate a score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise) for all selected molecules. These scores are based on searching the molecules for structural features.</p> <p><strong>Fast Synthetic Accessibility Alert</strong>: alongside the Fast Synthetic Accessibility Score, you can get a categorical alert with a value of None (no potential synthesis issues identified), Low, Medium or High. For a compound where the alert status is not None, Manifold can provide an image that highlights the substructures that present particular problems for synthesis.</p> <p><strong>Retrosynthetic Analysis</strong>: Manifold conducts a deep search available building blocks, starting materials and potential reactions. This generates a retrosynthetic analysis score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise), providing a more detailed view on the synthetic accessibility of your chosen compounds (up to 10 compounds can be searched at once). <span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)">Follow the “<strong>Manifold link</strong>” hyperlink in the </span><span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)">StarDrop</span><span class="NormalTextRun SCXW117879653 BCX8" data-ccp-parastyle="Normal (Web)"> data table to see the relevant page in Manifold, and c</span>lick on the molecule diagram to generate the full Manifold analysis.</p> </div> </details> </div> </div> </div> </section> <section class="cards wp-block alignfull"> <div class="cards__outer"> <div class="cards__inner"> <div class="cards__header"> <h2 class="cards__heading is-style-typestyle-h1">Learn more about Manifold and Optibrium partnership</h2> 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src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxODc1IDEyMTYiIHdpZHRoPSIxODc1IiBoZWlnaHQ9IjEyMTYiIGRhdGEtdT0iaHR0cHMlM0ElMkYlMkZvcHRpYnJpdW0uY29tJTJGd3AtY29udGVudCUyRnVwbG9hZHMlMkYyMDI0JTJGMTAlMkZKQ0FNRC0yMDI0LndlYnAiIGRhdGEtdz0iMTg3NSIgZGF0YS1oPSIxMjE2Ij48L3N2Zz4=" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="6139" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> <article class="g-card is-post has-image has-link"> <div class="g-card__outer"> <div class="g-card__inner"> <h2 class="g-card__heading"><a href="https://optibrium.com/about/news/7th-rsc-bmcs-ai-in-chemistry-conference/">7th RSC-BMCS AI in chemistry conference</a> </h2> <div class="g-card__content"> <p>The Chemical Information & Computer Applications Group (CICAG) and Biological & Medicinal Chemistry Sector (BMCS) of the Royal Society of Chemistry are once again organising a conference to present the current advances in AI and machine learning in Chemistry.</p> </div> </div> <div class="g-card__footer"> <div class="g-card__labels"> <div class="g-card__labels__items"> <a href="https://optibrium.com/topic/ai-guided-discovery/" class="g-button is-small">AI-guided discovery</a> </div> </div> <div class="g-card__meta"> 6 August 2024 </div> </div> </div> <div class="g-card__media img-fit"> <img decoding="async" width="768" height="511" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxODUwIDEyMzIiIHdpZHRoPSIxODUwIiBoZWlnaHQ9IjEyMzIiIGRhdGEtdT0iaHR0cHMlM0ElMkYlMkZvcHRpYnJpdW0uY29tJTJGd3AtY29udGVudCUyRnVwbG9hZHMlMkYyMDI0JTJGMDglMkZSU0MtbG9nby5qcGciIGRhdGEtdz0iMTg1MCIgZGF0YS1oPSIxMjMyIj48L3N2Zz4=" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="5645" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> </div> </div> </div> </section> </div> </div> </main> <footer class="site-footer"> <div 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