The Molecular Dynamics Plugin calculates the trajectory of a molecular system by integrating the equations of Newton's laws of mo…

The Elemental Analysis Plugin calculates basic descriptors related to the elemental composition of a molecule.

The Geometrical Descriptors Plugin calculates 3D geometric descriptors for a molecule.

There are two types of available molecular surface area calculations, van der Waals (vdW) and solvent accessible (SA). The calcul…

Polar Surface Area (PSA) is formed by polarized atoms of a molecule. It is a descriptor that shows good correlation with passive …

The Topology Analysis Plugin calculates different topological descriptors for a molecule.

The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (m…

Central Nervous System (CNS) drugs are special in the sense that they have to penetrate the Blood-Brain Barrier (BBB) in order to…

The Hydrogen Bond Donor-Acceptor Plugin calculates atomic hydrogen bond donor and acceptor inclination. Atomic data and overall h…

The Hückel Analysis Plugin is able to calculate different structural descriptors for aromatic atoms. Localization energies L(+) a…

The Refractivity Plugin is able to calculate molar refractivity. This descriptor is strongly related to the volume of the molecul…

The partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivi…

Dipole moment (μ) is the measure of net molecular polarity, and describes the charge separation in a molecule, where electron den…

The Structural Frameworks Plugin calculates Bemis-Murcko frameworks and other structure-based reduced representations for the inp…

The hydrophilic-lipophilic balance number (HLB number) measures the degree of a molecule being hydrophilic or lipophilic. This nu…

Compounds having ionizable groups exist in solution as a mixture of different ionic forms. The ionization of those groups, thus t…

The logP Plugin calculates the octanol/water partition coefficient, which is used in QSAR analysis and rational drug design as a …

The isoelectric point (pI, or sometimes abbreviated to IEP) is the pH at which a particular molecule or surface carries no net el…

The Resonance Plugin generates all resonance structures of a molecule. The major contributors of the resonance structures can be …

The Stereoisomer Generator Plugin is able to enumerate all possible stereoisomers of a given compound. The plugin can handle both…