DeepLearningExamples/DGLPyTorch/DrugDiscovery/RoseTTAFold/input_prep/prepare_templates.sh
2021-10-15 15:46:41 +02:00

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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
WDIR=$1
CPU=$2
MEM=$3
DB="$4/pdb100_2021Mar03/pdb100_2021Mar03"
HH="hhsearch -b 50 -B 500 -z 50 -Z 500 -mact 0.05 -cpu $CPU -maxmem $MEM -aliw 100000 -e 100 -p 5.0 -d $DB"
cat $WDIR/t000_.ss2 $WDIR/t000_.msa0.a3m > $WDIR/t000_.msa0.ss2.a3m
$HH -i $WDIR/t000_.msa0.ss2.a3m -o $WDIR/t000_.hhr -atab $WDIR/t000_.atab -v 0