30 results
- Go to itemThere are two types of available molecular surface area calculations, van der Waals (vdW) and solvent accessible (SA). The calcul…0
- Go to itemPolar Surface Area (PSA) is formed by polarized atoms of a molecule. It is a descriptor that shows good correlation with passive …0
- Go to itemThe Resonance Plugin generates all resonance structures of a molecule. The major contributors of the resonance structures can be …0
- Go to itemThe Stereoisomer Generator Plugin is able to enumerate all possible stereoisomers of a given compound. The plugin can handle both…0
- Go to itemTautomers are organic compounds that are interconvertible by tautomerization. Tautomerization results in the formal migration of …0
- Go to itemWhen possible, the generated name conforms to the IUPAC Provisional Recommendations for the Nomenclature of Organic Chemistry pub…0
- Go to itemThe NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (m…0
- Go to itemThe NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (m…0
- Go to itemCentral Nervous System (CNS) drugs are special in the sense that they have to penetrate the Blood-Brain Barrier (BBB) in order to…0
- Go to itemThe Chemical Terms Evaluator is designed to evaluate mathematical expressions on molecules. These expressions usually have a chem…0
- Go to itemConformational isomerism is a form of isomerism that describes the phenomenon of molecules with the same structural formula havin…0
- Go to itemThe Molecular Dynamics Plugin calculates the trajectory of a molecular system by integrating the equations of Newton's laws of mo…0
- Go to itemThe Elemental Analysis Plugin calculates basic descriptors related to the elemental composition of a molecule.0
- Go to itemThe Hydrogen Bond Donor-Acceptor Plugin calculates atomic hydrogen bond donor and acceptor inclination. Atomic data and overall h…0
- Go to itemThe Hückel Analysis Plugin is able to calculate different structural descriptors for aromatic atoms. Localization energies L(+) a…0
- Go to itemThe Refractivity Plugin is able to calculate molar refractivity. This descriptor is strongly related to the volume of the molecul…0
- Go to itemThe Structural Frameworks Plugin calculates Bemis-Murcko frameworks and other structure-based reduced representations for the inp…0
- Go to itemThe hydrophilic-lipophilic balance number (HLB number) measures the degree of a molecule being hydrophilic or lipophilic. This nu…0