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AutoDrug is a customizable pipeline for fragment-based drug design studies which integrates beamline systems with standard crystallography programs to build personalized workflows utilizing the highly-automated SSRL macromolecular crystallography beamlines, the SSRL sample database and a full range of crystallographic software packages on high end-computing systems. AutoDrug workflows screen protein samples soaked with small molecule fragments, selects crystals and collects diffraction data, processes data, performs molecular replacement using a known model and detects electron density likely to arise from bound fragments, all without user intervention or supervision.
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94
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use ssrl maven repository to resolve WebIce and SsrlJavaLib
c0ff7dbView on GitHubupdate the run script to work with new maven layout and testing.
43e49d9View on GitHubturn off raster. set lastImage and firstImage to frame number instead of full filename
ad3f3d7View on GitHub