Table 1.
Comparison features of major descriptor calculation software
| Mordred | PaDEL-Descriptor | BlueDesc | ChemoPy | PyDPI | Rcpi | Cinfony | Dragon | |
|---|---|---|---|---|---|---|---|---|
| Number of descriptors | 1825 | 1875 | 174 | 1135 | 615 | 307 | –a | 5270 |
| Citation countb | – | 598 | – | 48 | 17 | 21 | 38 | 148 |
| Library | Python2/3 | – | – | Python2 | Python2 | R | Python2/3 | – |
| Parallel computation | ✓ | ✓ | – | – | – | – | – | – |
| GUI | – | ✓ | – | – | – | – | – | ✓ |
| CLI | ✓ | ✓ | ✓ | – | – | – | – | ✓ |
| KNIME | – | ✓ | – | – | – | – | – | ✓ |
| RapidMiner | – | ✓ | – | – | – | – | – | – |
| Web Interface | ✓ | – | – | – | – | – | – | ✓c |
| Last release | 2018/1/20 | 2014/7/21 | 2008/10/3 | 2013/2/1 | 2015/11/10 | 2017/11/18 | 2015/8/1 | ?d |
| License | BSD-3-Clause | e | GPL | GPL | GPL | Artistic license | BSD-2-clause/GPLv2/GPLv3 | Proprietary |
| Source code distribution | Github | Official site | Official site | Google code | pypi | github | github | – |
| Other advantages | Easy to use with libSVM | Can also calculate protein descriptor | Can also calculate protein descriptor | Include analysis tool | ||||
| Other disadvantages | Some bugs are founded | No configurable options | Require many manually installed dependencies | Payware |
aDepends on backends
bCitation counts on Google Scholar (accessed on 2018/01/16)
cProvided by e-Dragon, which uses the old version of Dragon
dUnknown; however, Dragon is being actively developed
e“This software is free for all (e.g. personal, academic, non-profit, non-commercial, government, commercial, etc.) to use.” (http://yapcwsoft.com/dd/padeldescriptor, accessed on 2018/01/16)