CMD + V 用于化学:在剪贴板中直接完成图像到化学结构的转换

Applied AI letters Pub Date : 2024-01-25 DOI:10.1002/ail2.91
Oliver Tobias Schilter, Teodoro Laino, Philippe Schwaller
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引用次数: 0

摘要

我们推出的剪贴板到分子结构转换器(Clipboard-to-SMILES Converter,简称 C2SC)是一款 macOS 应用程序,可直接从剪贴板转换分子结构。该应用程序的重点是将分子截图无缝转换为所需的分子表示法。它支持多种分子表示法,如 SMILES、SELFIES、InChI、IUPAC 名称、RDKit Mol 和 CAS 号码,可在剪贴板内轻松实现这些格式之间的转换。C2SC 会自动将转换后的分子保存到本地历史文件中,并显示最近 10 个条目,以便快速访问。此外,它还集成了多种 SMILES 操作,包括规范化、扩增以及在化学供应商上搜索分子价格,以实现经济高效的购买选择。除了从剪贴板到分子结构的一键转换外,该程序还提供对剪贴板的持续监控,可自动将检测到的任何支持的表示法或图像转换为 SMILES。C2SC 的界面非常方便,可直接在状态栏中显示,还可作为 macOS 应用程序使用,这使得 C2SC 能够在不需要任何编程专业知识的情况下为广大用户所用。大多数转换都在本地完成,尤其是图像到 SMILES 的转换,只有在执行价格查询等特定任务时才需要访问互联网。总之,C2SC 为直接从剪贴板转换分子结构提供了一个用户友好的高效解决方案,可在全面的化学表示法之间进行无缝转换,并可直接从 https://github.com/O-Schilter/Clipboard-to-SMILES-Converter 下载。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard

CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard

We present Clipboard-to-SMILES Converter (C2SC), a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting screenshots of molecules into a desired molecular representation. It supports a wide range of molecular representations, such as SMILES, SELFIES, InChI's, IUPAC names, RDKit Mol's, and CAS numbers, allowing effortless conversion between these formats within the clipboard. C2SC automatically saves converted molecules to a local history file and displays the last 10 entries for quick access. Additionally, it incorporates several SMILES operations, including canonicalization, augmentation, as well price-searching molecules on chemical vendors for the cost-effective purchasing option. Beyond the one-click conversion from clipboard to molecular structures, the app offers continuous monitoring of the clipboard which automatically converts any supported representations or images detected into SMILES. The convenient interface, directly in the status bar, as well as availability as macOS application, makes C2SC useful for a broad community not requiring any programming expertise. Most conversions are performed locally, notably the image-to-SMILES conversion, with internet access only necessary for specific tasks like price lookups. In summary, C2SC provides a user-friendly and efficient solution for converting molecular structures directly from the clipboard, offering seamless conversions between comprehensive chemical representations and can be directly downloaded from https://github.com/O-Schilter/Clipboard-to-SMILES-Converter.

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