Questions tagged [software]

For questions pertaining to software used by chemists for professional or academic purposes.

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-2 votes
1 answer
48 views

How to make bonds thicker in ChemDraw?

I often see molecules depicted using ChemDraw with all or selected bonds visibly thicker than those used with the style defined with ACS-1996 template. For example, see the PDF handouts for Baran's ...
0 votes
1 answer
29 views

Open MSDS (GHS/CLP) database API by CAS#

I am looking for an open API to a database that provides GHS/CLP classifications. I am aware this is a duplicate, however the post in question never provided an answer since, as far as I can tell ...
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1 vote
0 answers
47 views

Gibbs Free Energy for solvation using Gaussian09

I am trying to compute the $\Delta G$ for the solvation of a molecule using the continuum dielectric model in Gaussian09. Following the recomendation in the manual of the software, I am using the SMD (...
  • 417
1 vote
0 answers
18 views

Software for running dynamics simulation of polymeric and mixed biomaterial (e.g hydrogels)

I was working on the development of a soft solid hydrogel having polymeric chains and molecules of different compounds dissolved in Phosphate Buffered Saline solution. There is a sub-study regarding ...
0 votes
0 answers
33 views

Input file details for rigid PES scan

I have a planar molecule and a hydrogen atom. I wish to perform single point energy calculation for different configurations of this system where I would place the hydrogen at a certain distance away ...
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-3 votes
1 answer
95 views

How to convert molecule structure to 3D PyTorch tensors for CNN? [closed]

I want to try convolutional neural networks for drugs classification. I use PyTorch for 3D CNN implementation. Is there a way to obtain 3D tensors from SMILES or SDF/PDB structures?
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3 votes
1 answer
151 views

Python implementation of the Lilly Medchem Rules code? [closed]

As the title suggests, I am looking for a Python implementation of the Lilly filter from the paper: https://pubs.acs.org/doi/full/10.1021/jm301008n. The shared code on GitHub (https://github.com/...
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0 votes
0 answers
39 views

How can I calculate average interatomic distance between all identical elements in supercell?

Good afternoon! Maybe someone came across, I want to know the average interatomic distance between all identical elements in some supercell. In Vesta or a similar program, it shows only one piece at a ...
0 votes
0 answers
238 views

Full list of CAS numbers?

I'm trying to find a full list of CAS Registry Numbers, but it looks like it's not in open access. Is it a proprietary database that can't be downloaded easily?
1 vote
1 answer
190 views

Does the 3D structure generated with MolView violate the wedge-dash rules of "above/below the plane"?

I've been taught that in a wedge-dash diagram, the wedge represents a bond above the plane of the paper, and the dash represents a bond below the plane. Accordingly, I expected the structure of this ...
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0 votes
0 answers
55 views

Reaction kinetics data for ethylene dimerization to produce but-1-ene

I am trying to simulate ethylene dimerization reactor (CSTR) in which Ethylene (in gas form) will be feed to a liquid phase reactor (operating at 50-53 deg. C temperature and 23 bar (g) via sparger ...
2 votes
1 answer
93 views

Creating custom spectra graphs

I wanted to make a few custom spectra graphs for some homework questions I'm assigning. The issue is that the Education Board issued datasheets do not reflect online images. They often say that bonds ...
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4 votes
0 answers
110 views

Is There a Problem with the Assignment of Stereochemical Descriptors by ChemDraw in Select Examples?

While using ChemDraw Professional 21.0.0.28 to construct some cyclic allenes and rotationally restricted biphenyls, I came across anomalous assignments of stereochemistry. [For the latest version of ...
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5 votes
1 answer
200 views

How to compute the electronic energy reported by Gaussian from the AlphaOrbitalEnergies?

I followed the instructions on Wolfram Language & System Documentation Center — FCHK (.fchk) to analyze the *.fchk file. I ran an energy calculation with ...
1 vote
1 answer
61 views

Crystal packing prediction for simple organic molecules?

Is it yet possible to predict a simple organic molecule's crystal structure or how the molecules arrange in a crystal without diffraction measurements? By crystal structure I mean, how would molecules ...
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1 vote
0 answers
54 views

Any Open-Source, Free Software That Can Be Used to Computationally Calculate Binding Affinity Between Two Molecules? [closed]

There are programs out there which calculate the binding affinity between a ligand and a target protein (Autodock 4, Autodock Vina, Chimera... etc). Is there any analogous program that can be used to ...
  • 417
1 vote
0 answers
262 views

Troubleshooting an Autodock Vina Error on Chimera: "Could not find an atomic number for Hn Hn"

After having minimized a ligand (that I prepared on Marvinsketch), and after having prepared a target enzyme to dock said ligand onto (collected from RCSP PDB), I was met with an error by the reply ...
  • 417
6 votes
1 answer
2k views

Software to Draw Laboratory Apparatus

So I am preparing a blog post about chemistry for lay people and I have decided to start talking about the basics. It turns out that it would be super useful to create chemical apparatus on demand to ...
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0 votes
0 answers
153 views

Software for drawing biomolecules (with functional groups abbreviated)

I'm sorry if this is OT, but I find myself slowly going insane trying to draw common biomolecules such as Acetyl Coenzym A. The thing is, I just want to draw the acetyl part and then link that to a ...
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4 votes
1 answer
115 views

Computational determination of the diagram of molecular orbitals of a polyatomic chemical species

A diagram of molecular orbitals for $\ce{H2O}$ would be as follows: The above diagram has been constructed qualitatively following the steps that I have been instructed in various classes on this ...
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1 vote
1 answer
46 views

How do I expand a selection in Jmol to include entire residues?

I know how to select by distance in Jmol: select within(5, ATP) This selects atoms that are within 5 Angstroms of ATP residues. How do I expand the selection to include the entire residues of the ...
  • 35.3k
3 votes
1 answer
200 views

Quantum chemistry Python package to solve the Coupled-Perturbed Hartree–Fock equations

Two of the most well-known Python quantum chemistry pakcages, PySCF and Psi4, can solve the Hartree–Fock equations. However, I am interested in finding analytic derivatives of the electron integrals: $...
0 votes
1 answer
163 views

How to Build Hydrogen Atoms in MOE using SVL

I'm working on automating a process in MOE using SVL commands. I've got pretty much everything worked out, except I can't seem to find anything for building hydrogen atoms using an SVL command (...
2 votes
1 answer
578 views

Converting a CIF file to a .com or .gjf file

I would like to perform DFT calculations and extract atom coordinates for calculations in Gaussian. I am using Mercury and have been able to isolate the atoms that I am interested in simulating. ...
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1 vote
0 answers
39 views

How can I save an EEM file on a Fluoromax4?

I'm trying to run excitation-emission matrices on some water samples, but I'm running into some software issues that the manuals aren't helpful for. In order to use R studio to extract my data, I need ...
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1 vote
0 answers
28 views

small negative frequencies in DF T optimizations with organic molecules containing CF3 groups [duplicate]

When optimizing by DFT medium-sized organic molecules containing aromatic CF3 groups (for example, adducts involving takemoto's catalyst), the frequency calculation on optimized structures have always ...
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6 votes
1 answer
170 views

Discrepancy when calulating mol weights with ChemSketch and Python RDKit

I am an IT guy with little knowledge of Chemistry, so please bear with me... For context: I am working with a system that has a lot of structures, their .mol files ...
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5 votes
1 answer
697 views

How to find the largest cyclic substructure with RDKit?

I have a bunch of structures and of each I would like to find the largest cyclic substructure. I'm not a chemist, so I don't know if there is a common terminology for this. I hope, I made it clear ...
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1 vote
0 answers
43 views

Is there a computer program capable of showing protein conformational changes based on pH?

As it is known, changes in pH change the attractions between the groups in the side chains of the protein. Acidification can, for example, cause protonation of the $\ce{COO-}$ end to $\ce{COOH},$ ...
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2 votes
1 answer
1k views

Titration curve equation/function

How can I create a graph of a titration curve (acid-base, strong or weak, not something specific), with an equation or a function. In other words, what is the equation that describes such a curve that ...
  • 39
7 votes
1 answer
623 views

ORCA: How to plot an adiabatic potential in dihydrogen H2 molecule?

I stared to study ORCA, and I try to obtain classical results for dihydrogen as for example. I need to get a starting point to understand what needs to be done. So, How to plot an adiabatic potential ...
  • 903
0 votes
2 answers
552 views

How to get the coordinates of β12 borophene and χ3 borophene?

Can someone tell me how to draw the β12 borophen and χ3 borophene in Materials Studio or any other software? I've just started my project work, and I'm a beginner in this field. I have searched for ...
0 votes
1 answer
896 views

How to draw "box"/square arrows in Chemdraw Prime 16.0?

I want to draw arrows like the one in the figure shown (with reagent a beside it) in ChemDraw 16.0 What is the best way to go about this? I couldn't find anything like it in the arrow options in ...
6 votes
1 answer
5k views

ChemDraw: how to change the default aromatic ring style for drawing from SMILES

I'm a beginner at ChemDraw. I'd like to draw a molecule from SMILES and the ring bond should be drawn like the left image: In my case, my image is drawn like the right image. Is there any method to ...
2 votes
0 answers
33 views

CP2K Spherical Cell

I'm trying to run a gas phase cluster calculation in CP2K. I want to create an outside force to constrain water molecules that are in the simulation within a radius of a central ion. I want to create ...
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7 votes
1 answer
185 views

Using RDKit to determine "nonring, nonterminal atoms"

I am a non-chemist using RDKit to determine the number of "nonring, nonterminal atoms" in a molecule. I can't find anything in the RDKit documentation that helps with "nonterminal"....
8 votes
1 answer
472 views

Using RDKit to count "RR, the number of rigid single or fused ring systems in the molecule"

I am a computer scientist, not a chemist, working with RDKit. I need to compute something described to me as "RR, the number of rigid single or fused ring systems in the molecule." I know I ...
6 votes
1 answer
124 views

Which quantum chemistry approximation to use?

I'm just getting started with quantum chemistry using some simple test problems. I have a few of the software packages installed (ASE, Psi4, GPAW etc) and everything is working - no issues with the ...
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-1 votes
1 answer
219 views

Install MOLDEN in MACOS Big Surf [closed]

I'm trying to install Molden in a MACOS Bigsurf. The steps that I followed: Install the compilers, gfortran,libraries, etc. extract the source from molden page. open the molden5.8 directory and from ...
4 votes
1 answer
164 views

Gaussian16 Raman calculation from IR checkpoint file

I already did an IR frequency calculation for my molecule. Is there any possibility to just run a Raman frequency calculation with the chk file from my IR ...
  • 261
3 votes
0 answers
18 views

Correlating specific heat (Cp) of a substance with other substance on the basis of similar physio-chemical properties

I am modelling $\ce{H2O2}$ decomposition in ANSYS Chemkin-Pro and I have difficulty finding $C_p$ (specific heat at constant pressure) for liquid $\ce{H2O2}$ for various temperature ranges. My ...
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0 votes
1 answer
1k views

Software for determining symmetry elements and point group of drawn molecules

The title represents my overall question. I would like to have a software that able to draw molecules (especially coordination complexes) and determine the symmetry elements and point group of the ...
  • 599
0 votes
1 answer
97 views

XSteam IF97 tables (MS Excel version) lack of inputs [closed]

I am using XSteam IF97 to evaluate steam power plant cycles. However, I miss some important input options such as pressure as a function of entropy and temperature ("p_st()") - when I assume ...
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1 vote
1 answer
337 views

How to convert Excel comments to ChemDraw .cdx?

Not sure whether this might be a Superuser or StackOverflow question... but I hope some Chemist can help me with this. I have an Excel table with cells which contain comments "by Cambridge Soft&...
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1 vote
0 answers
67 views

Inputting liquid species in chemkin pro

I have been trying to model various species decomposition/combustion in Chemkin Pro. Chemkin only lets you to allow to input gas phase and surface site solid species in your input files, but I have ...
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1 vote
0 answers
45 views

Suggestions of GHS-compliant labelling software

Having amassed a rather large collection of reagents and products from previous years of chemistry experiments, I find rather annoying that their labels aren't even close to being standardized to the ...
14 votes
3 answers
2k views

How can I draw alpha helices in ChemDraw?

I am trying to draw a polyisocyanopeptide with different kinds of monomeric units that intramolecularly interact with one another. However, I wanted to show these connections with its carbon backbone ...
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6 votes
1 answer
210 views

In the absence of a physical model, how can I use free software to visualize stereochemistry?

In a different question, the task was to turn a wedge-and-dash representation into a Fischer projection. This involved rotation of a fairly complex molecule - either as a physical model or a mental ...
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1 vote
1 answer
308 views

Computational chemistry software to generate files of cartesian coordinates and zmatrix of molecules

Is there any software that I can provide bond lengths, bond angles and torsion dihedrals of a molecule and generate an output file in the format of cartesian coordinates or zmatrix? Example: I would ...
4 votes
1 answer
6k views

Which software to use to output molecular orbital diagrams? [closed]

I want to output a molecular orbital diagram. Can anyone recommend a software to do this? Also I searched for a python module, but didn't found a pure solution. Maybe I am using the wrong keywords. I ...
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