QuantumFP FAQ
What input format is required for my ligands?
Do I need to delete invalid structures before starting my batch?
No, these will be automatically identified and the user has the option of removing them, either individually, or all at once.
What kinds of molecular fingerprints does QFP generate?
- QuantumFP generates e3fp format 3D molecular fingerprints
- Fingerprints are derived from the refined 3D structures
- Structures are optimized using a combination of semiempirical (xTB) and DFT calculations
- Fingerprints support both 1024 and 2048-bit string lengths.
Does QuantumFP support GUI access?
Yes. You can run QFP calculations from a browser-embedded GUI.
Can I integrate QuantumFP into my existing command-line-based workflow?
Yes, QuantumFP supports a full command-line interface (CLI) for workflow integration.
Do I need to be a quantum mechanics expert to run QuantumFP?
No. QuantumFP has been implemented so that it is quite simple to run–even for those with little or no prior quantum mechanics experience. The user merely needs to specify the file(s) containing the input molecules, select among three groups of QM properties to calculate, and press the run button.
What kind of throughput can I expect from QuantumFP?
With the highest throughput settings and typical cloud resource access, you can expect to process about 300,000 average molecules per day using semiempirical QM. For high-level DFT QM, you could expect to process about 1200 molecules per day.
What descriptors does QuantumFP determine?
A large variety of 3D descriptors are returned to the user, including most of the descriptors described in the well-known QM9 and QMugs work, as well as some descriptors of specific interest for applications such as pharma.
I like the idea of QuantumFP, but there are unusual QM-based descriptors I need to calculate
Contact us. We can work with you to add additional descriptors to the QuantumFP workflow as part of a collaboration. Contact us at info@qsimulate.com