Focused crawls are collections of frequently-updated webcrawl data from narrow (as opposed to broad or wide) web crawls, often focused on a single domain or subdomain.
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
The function _get_relevance of NeuralNet (that is called at each epoch) is really slow and takes up to a few hours on cartesius when training on 001-003 of BM5. In comparison the training during the epoch takes about 2 hours .This is due to the fact that for each molecule we open the hdf5, read the irmsd and close the hdf5. We could instead preload the irmsd during the data preprocessing when
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout c0c3a3a after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
The function
_get_relevanceofNeuralNet(that is called at each epoch) is really slow and takes up to a few hours on cartesius when training on 001-003 of BM5. In comparison the training during the epoch takes about 2 hours .This is due to the fact that for each molecule we open the hdf5, read the irmsd and close the hdf5. We could instead preload the irmsd during the data preprocessing when