Chemoinf.
My apps
Some code
Databases
Online
Tools
(NEW)

Notes

* The following are zip files with the executable files plus some other files like bitmaps and databases which are used by the executable. However, many of the executables need the VB 6 DLLs to work, so you should first install them or have VB 6 installed on your computer!

* Some of the zip files contain the source code. Please feel free to use it, but inform me about it!

* Most programs handle numerical values. Those written in C need the decimal separator to be the point ( . ) to work properly. As for the ones written in Basic, try using the point ( . ) or comma ( , ) as decimal separator.


The programs

PROGRAM
DESCRIPTION
DOWNLOAD
C
Artificial Neural Network This is a quite complete program, which consists in a feedforward neural network trainable by the Back-Propagation of Errors algorithm.
It has 3 layers of neurons (2 of them are active and have a connected bias). It's written in C and quite optimized, so it can handle big networks and data sets. It allows to modify the learning rate, the momentum, the number of iterations, etc., and it allows to separate a subset of the training set for monitoring.
It produces complete reports showing the evolution of the training and monitoring errors, the correlation between predicted and original data, etc.
Finally, it allows to use a previously trained network to predict the results of new objects.
C file plus template text files (6kb)
VB
Data Processing Center 5 This is a very complete program to handle numerical data. Since it has many features, I have a special page for it: click here
.exe + needed files (346kb)
C
Zn-sites analyzer Originally, I wrote this program with the aim of analyzing Zinc-binding sites of many (hundres or thousands) PDB files. However, it can be used as a model for other programs with a similar goal.
The program can perform two kinds of analysis. One involves counting all the Zinc-binding residues, with the aim of calculating how often each residue appears binding Zn. The other analysis consists in calculating the mean distance between each Zn ligand and Zn.
C file plus template text files (3kb)
VB

KineSim

KineSim is a small program which can simulate reactions, given a set of initial concentrations, reaction pathways, and kinetic constants. There's a special page for this program: it's here
VB code (8kb)
C

Bioreactor Simulator

This program uses 4th-order Runge Kutta methods to simulate the amount of cells and substrate against time when the cells are grown in a bioreactor.
C code (3kb)
VB

Chemical Equations Balancer

This program parses and solves (balances) a chemical equation. It works for most equations, either simple like "NaOH + HCl --> NaCl + H2O" or difficult like "Al(OH)3 + H2CO3 --> Al2(CO3)3 + H2O + CO2" or "KMnO4 + HCl + FeCl2 --> FeCl3 + MnCl2 + H2O + KCl"
VB code (8kb)
VB
Molecular Graphics Just another Molecular Graphics App... but this one is done in VB!
Based on the program ***put program and link*** by ***put author name***. It can open .ent and .pdb files, and show them in many different ways. I've tried opening big proteins like ATPase, but it's to heavy for my code... if anyones makes a better viewer, please let me know!!!
See two screenshots: screenshot 1 - screenshot 2
VB code (12kb)
VB

A laboratory assistant for Pocket PCs

This PocketPC app can help you perform quick absorbance vs wavelength regressions (as you enter data, the regression is performed), it has a wizard for making solutions, and more. I'd like to upgrade it, but I've had so little time that it's been imporsible :(
Embedded Visual Basic code (56kb)
VB
Lab assistant for Desktop Computers It has a set of wizards to balance equations, to solve stoichometry problems, to make quick linear calibrations, etc. When working, it automatically calculates molecular masses, so it can handle moles, number of particles, masses, and volumes!
.exe file with needed database (44kb)
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