MOLGEN 5.0, a Molecular Structure Generator
| Autor: | Reinhard Laue, Markus Meringer, Christoph Rücker, Ralf Gugisch, Axel Kohnert, Alfred Wassermann, Adalbert Kerber |
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| Přispěvatelé: | Basak, Subhash C., Restrepo, Guillermo, Villaveces, José L. |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
aromaticity detection
Theoretical computer science Computer science computer.software_genre Fuzzy logic backtracking molecular structure elucidation Software badlist diophantine equation atom state pattern goodlist Generator (computer programming) structure generation Programming language business.industry molecular libraries fuzzy molecular formula connectivity isomers molecular graph constitutions Chemistry substructure restriction MOLGEN orderly generation business computer Mathematics |
| Zdroj: | Gugisch, R, Kerber, A, Kohnert, A, Laue, R, Meringer, M, Rücker, C & Wassermann, A 2014, MOLGEN 5.0, a Molecular Structure Generator . in S C Basak, G Restrepo & J L Villaveces (eds), Advances in Mathematical Chemistry and Applications . vol. 1, Advances in Mathematical Chemistry and Applications, vol. 1, Bentham Science Publishers, Sharjah, pp. 113-138 . DOI: 10.2174/9781608059287114010010 Gugisch, R, Kerber, A, Kohnert, A, Laue, R, Meringer, M, Rücker, C & Wassermann, A 2014, MOLGEN 5.0, a Molecular Structure Generator . in S C Basak, G Restrepo & J L Villaveces (eds), Advances in Mathematical Chemistry and Applications . vol. 1, Advances in Mathematical Chemistry and Applications, vol. 1, Bentham Science Publishers B.V., Sharjah, pp. 113-138 . DOI: 10.2174/9781608059287114010010 |
| Popis: | MOLGEN 5.x combines the efficiency of the molecular generator MOLGEN 3.5 and the flexibility of MOLGEN 4.x. To achieve this, the software was reimplemented based on a totally new concept. The most visible new features are fuzzy molecular formula input and explicit use of atom state patterns. We here describe the first version MOLGEN 5.0 of this new series. |
| Databáze: | OpenAIRE |
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