'%20d='M364.9%20143.2v98.9l-1.4%201.2-165.6%20140.4%2035.7%2029.7v-34.2l1.4-1.2%20123.4-105.4%206.5-5.6v37l-1.3%201.2-99.7%2085.8v84.7l-6.6-5.7-97-83.1-3.6-3%203.5-3%20174.4-150.6v-25.1L153.7%20360.5l-6.6%205.7v-98.9l1.4-1.2%20161.6-138-35.7-29.7v34.4L273%20134%20153.7%20236.7l-6.6%205.7v-37l1.3-1.2%2097-83.2V36.3L252%2042l97.1%2083.1%203.6%203-3.6%203-171.7%20147.7V304l106.2-90.6%2056.4-48.8%2018.3-15.7z'%20/%3e%3c/svg%3e)
MolecularIn preparation
CDK, chemistryas a library
The Chemistry Development Kit, for cheminformatics.Structures, fingerprints, descriptors and search.
Not on the hub yet The image and its definition are being built and verified.
01Pick a machinecores, memory and a rate per hour
02Set it up oncekept on the volume between runs
03Run it, then stopstopped when the work is done
The application
Molecules,as data structures
Not a simulation — the bookkeeping every chemistry pipeline needs.
The usual formats
SMILES, MOL, SDF and InChI, read and written back out again.
Fingerprints
Descriptors and fingerprints, which similarity search needs.
Substructure search
Ask which of ten thousand structures hold this one fragment.
The status
Being built,and verified
When the image and its definition are done, it deploys by name like the rest.
Run CDK on your own machinePick a machine that meets it, and it opens about a minute after you ask.