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李老師至尊木蟲 (職業(yè)作家)
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[求助]
CCDC更新包求助，jade軟件求助 已有2人參與
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  求新的CCDC更新包，目前自己的CCDC更新到2019年7月，大神有沒有后來的更新包，非常感謝發(fā)給我郵箱2366205123@qq.com。還有一個jade 9.0版的軟件，非常感謝。 |
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【答案】應助回帖
感謝參與，應助指數(shù) +1
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he 2020.0 CSD Release is now available! We are pleased to announce some exciting new updates to the CSD-Discovery, CSD-Materials and CSD-System software suites as well as a new data update. For users of CSD-Discovery: We have further optimised GOLD for use in ultra-large docking projects This release enables: • The running of the GOLD docking algorithm using fast settings on cloud architectures, with automated selection of the best scoring results • Docking of tens of millions of compounds in timescales convenient for structure-based drug design programmes The chemical space of drug-like molecules is vast, but this approach allows users to effectively screen a very wide space of potential drugs whilst retaining most of the accuracy of GOLD. For users of CSD-Materials: Quick and easy hydrogen-bond likelihood analysis with new H-bond Coordination Quick-View This release enables: • Quick assessment of the likelihood of H-bond behaviour based on H-bond coordination numbers in the observed structure The H-bond Coordination Quick-View feature will enable users to quickly assess the likelihood of hydrogen-bonding behaviour purely on coordination numbers for the loaded model. Calculated likelihoods are displayed for allowed coordination numbers for each donor and acceptor observed in the current structure and are computed using CSD-derived models. Find out more here: https://www.ccdc.cam.ac.uk/Commu ... ination-quick-view/ For users of CSD-System: Py3 CSD Python API This release enables: • Python 3.7 as the default version for all CSD applications • The CSD Python API will be Python 3 enabled straightaway at the point of installation • Easy integration with other key scientific Python packages This release will incorporate Python 3 by default, with the miniconda version of the CSD Python API bundled within the 2020.0 CSD Release running on Python 3.7. This means that the CSD Python API will be Python 3 enabled straight away at the point of installation and easy to integrate with other key scientific Python packages like TensorFlow, scikit-learn, matplotlib, pandas and RDKit. Find out more here: https://www.ccdc.cam.ac.uk/Community/blog/python-3-and-the-csd CSD Pipeline Pilot Component Collection One of our main objectives in the last few years has been to unlock valuable CSD data and scientific features from our pre-packaged desktop and web-based applications. Integrating our tools with other platforms is the key to enable this and to make CSD data more accessible and useful to the scientific community. Our preferred mechanism to do so is currently the CSD Python API which has been available for some time, however, as a way of exploring what we need to improve to make it easier to integrate the third party tools, we’ve been looking at some in-house integrations, and the CSD Pipeline Pilot Component Collection is one of those. For this first version, available as part of the 2020.0 CSD release, we have selected the components we think are most useful, including CSD data access and search nodes, model validation, CSDS viewer nodes, conformer generation and basic virtual screening. Alongside the components there are also some exemplar protocols available, including CSD Searching, Python examples and virtual screening and conformer generation, which demonstrate how you could use and combine those components within your own workflows. The CSD Pipeline Pilot Component Collection is currently only available to our Research Partners but will be extended to CSD-System licence holders in 2020. Product Telemetry As part of the 2020.0 CSD Release we've implemented an entirely opt-in Product Telemetry system in our software which is able to capture information about which components have been used and on what kind of operating system. Recording some basic, anonymous diagnostic data on the user frequency of CSD components across our software will help us make better data-driven decisions to inform the direction of our software and ensure maximum value for you as a user. This data is anonymous, so we don't capture information such as usernames, IP addresses, site information or e-mail addresses, and we don't analyse what the user is doing, only which software component has been used. As mentioned previously, our Product Telemetry system is also entirely opt-in, so you have complete control over whether you choose to send us back this telemetry information or not. You will be asked whether you would like to opt-in upon installation of the latest version of the software. Find out more here: https://www.ccdc.cam.ac.uk/Commu ... -application-usage/ Updates to licensing The current licensing system for the CSD has served us well for over 20 years, but it has its limitations including tying us in to a yearly release cycle and limiting the components that we may individually licence. Therefore, as part of this release we have rolled out the installation of new licensing software which will immediately allow us to increase the flexibility of how you access the CSD System. To find out more about this update and what it means for you visit our website: https://www.ccdc.cam.ac.uk/Community/blog/licensing-updates/ Data updates: In the last year we have seen the released CSD grow to over one million structures for the first time; a huge milestone in structural chemistry. The continued growth in data and the increasing diversity and complexity of new structures means that users can have more confidence in their results and gain even more insights from the database. This year’s release: • Takes the CSD to 1,016,168 unique structures (1,034,174 entries) • Comprises over 60,000 new entries • Includes over 5,000 new CSD Communications • Targeted enhancements to existing CSD entries Find out more here: https://www.ccdc.cam.ac.uk/Commu ... -20200-csd-release/ Installing the software The 2020.0 CSD release will require a complete re-installation of the software and data. To obtain the new installers, please go to https://www.ccdc.cam.ac.uk/support-and-resources/csdsdownloads/ and enter your customer number and activation code that should have been provided to you in order to obtain a set of download links. The Release & Installation notes provided in these links will contain full details on how to install and licence the software. Best wishes The CCDC team |
5樓2019-12-20 09:52:20
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