Conformational generation is a recurrent challenge in early phases of drug design, mostly due to the task of making sense between the number of conformers generated and their relevance for biological purposes. In this sense, ConfID, a Python-based computational tool, was designed to identify and characterize conformational populations of drug-like molecules sampled through molecular dynamics simulations. By using molecular dynamics (MD) simulations (and assuming accurate parameters are used), ConfID can identify all conformational populations sampled in the presence of solvent and quantify their relative abundance, while harnessing the benefits of MD and calculating time-dependent properties of each conformational population identified. To read a complete ConfID documentation and tutorials, access: https://github.com/sbcblab/confid
Snaps are applications packaged with all their dependencies to run on all popular Linux distributions from a single build. They update automatically and roll back gracefully.
Snaps are discoverable and installable from the Snap Store, an app store with an audience of millions.
Snap is available for CentOS 7.6+, and Red Hat Enterprise Linux 7.6+, from the Extra Packages for Enterprise Linux (EPEL) repository. The EPEL repository can be added to your system with the following command:
Snap can now be installed as follows:
Once installed, the systemd unit that manages the main snap communication socket needs to be enabled:
To enable classic snap support, enter the following to create a symbolic link between /var/lib/snapd/snap and /snap:
Either log out and back in again, or restart your system, to ensure snap’s paths are updated correctly.
To install ConfID: Conformational Identifier, simply use the following command:
Browse and find snaps from the convenience of your desktop using the snap store snap.
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