https://github.com/aspuru-guzik-group/vfvs-docking-new
VirtualFlow for Virtual Screening
Science Score: 13.0%
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Low similarity (11.8%) to scientific vocabulary
Last synced: 9 months ago
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VirtualFlow for Virtual Screening
Basic Info
- Host: GitHub
- Owner: aspuru-guzik-group
- License: gpl-2.0
- Default Branch: bash-legacy
- Size: 11.9 MB
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- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Fork of VirtualFlow/VFVS
Created over 3 years ago
· Last pushed over 3 years ago
https://github.com/aspuru-guzik-group/VFVS-docking-new/blob/bash-legacy/
## VFVS - VirtualFlow for Virtual Screening Welcome to the VirtualFlow project! VirtualFlow ([Homepage](https://virtual-flow.org/)) is a versatile, parallel workflow platform for carrying out virtual screening related tasks on Linux-based computer clusters of any type and size which are managed by a batchsystem (such as SLURM). Currently, there exist two versions of VirtualFlow, which are tailored to different types of tasks: - [VFLP: VirtualFlow for Ligand Preparation](https://github.com/VirtualFlow/VFLP) - [VFVS : VirtualFlow for Virtual Screenings](https://github.com/VirtualFlow/VFVS) They use the same core technology regarding the workflow management and parallelization, and they can be used individually or in concert with each other. Additional versions are expected to arrive in the future. Pre-built ready-to-dock ligand libraries for VFVS are available for free (in the download section). ### Overview of Resources The following gives an overview of the various resources related to VirtualFlow: - [Homepage of VirtualFlow](https://virtual-flow.org/) - [The documentation of VirtualFlow](https://docs.virtual-flow.org/documentation/-LdE8RH9UN4HKpckqkX3/) - [Tutorials for VirtualFlow](https://virtual-flow.org/tutorials) - [Feature Requests (powered by Canny)](http://feedback.virtual-flow.org/feature-requests) - [GitHub Issue Tracker for VFVS](https://github.com/VirtualFlow/VFVS/issues) - [GitHub Issue Tracker for VFLP](https://github.com/VirtualFlow/VFLP/issues) - In-code documentation of the source code files ### Contributing If you are interested in contributing to VirtualFlow, whether it is to report a bug or to extend VirtualFlow with your own code, please see the file [CONTRIBUTING.md](CONTRIBUTING.md) and the file [CODE_OF_CONDUCT.md](CODE_OF_CONDUCT.md). ### License The project ist distributed under the GNU GPL v2.0. Please see the file [LICENSE](LICENSE) for more details. ### Citation The use of VirtualFlow or the VirtualFlow ligand libraries in any reports or publications should be acknowledged by including a citation to: - Gorgulla, C., Boeszoermenyi, A., Wang, Z. et al. An open-source drug discovery platform enables ultra-large virtual screens. Nature (2020). https://doi.org/10.1038/s41586-020-2117-z ### VirtualFlow Forum If you need help or have any questions related to VirtualFlow, please use our forum: * https://community.virtual-flow.org/
Owner
- Name: Aspuru-Guzik group repo
- Login: aspuru-guzik-group
- Kind: organization
- Website: http://aspuru.chem.harvard.edu/
- Repositories: 30
- Profile: https://github.com/aspuru-guzik-group